Common name
(1R,5S)-3-methoxy-8-methyl-8-azabicyclo[3.2.1]octane
IUPAC name
(1R,5S)-3-methoxy-8-methyl-8-azabicyclo[3.2.1]octane
SMILES
O(C)C1CC2N(C(C1)CC2)C
Common name
(1R,5S)-3-methoxy-8-methyl-8-azabicyclo[3.2.1]octane
IUPAC name
(1R,5S)-3-methoxy-8-methyl-8-azabicyclo[3.2.1]octane
SMILES
O(C)C1CC2N(C(C1)CC2)C
INCHI
InChI=1S/C9H17NO/c1-10-7-3-4-8(10)6-9(5-7)11-2/h7-9H,3-6H2,1-2H3/t7-,8+,9+
FORMULA
C9H17NO
Common name
(1R,5S)-3-methoxy-8-methyl-8-azabicyclo[3.2.1]octane
IUPAC name
(1R,5S)-3-methoxy-8-methyl-8-azabicyclo[3.2.1]octane
Molecular weight
155.237
clogP
1.053
clogS
-0.964
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
12.47
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00133 | Benzatropine |
|
Dopamine Uptake Inhibitors; Antiparkinson Agents; Muscarinic Antagonists; Parasympatholytics; Antidyskinetics; Nervous System; Ethers of Tropine or Tropine Derivatives; Anti-Parkinson Drugs; Anticholinergics; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For use as an adjunct in the therapy of all forms of parkinsonism and also for use in the control of extrapyramidal disorders due to neuroleptic drugs. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2iog_ligand_3_149.mol2 | 2iog | 0.904762 | -6.95 | CO[C@@H]1C[C@@H]2[NH2+]C[C@H](C)[C@H]2CC1 | 12 |
| 2iog_ligand_2_49.mol2 | 2iog | 0.904762 | -6.67 | CO[C@@H]1C[C@@H]2[NH2+]CC[C@H]2CC1 | 11 |
| 1i7z_ligand_frag_1.mol2 | 1i7z | 0.869565 | -7.16 | C1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)OC=O | 12 |
| 2pgz_ligand_frag_1.mol2 | 2pgz | 0.869565 | -7.02 | C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C | 12 |
| 1q72_ligand_frag_1.mol2 | 1q72 | 0.869565 | -6.48 | C1[C@@H]2[N@H+]([C@@H](CC2)C[C@@H]1OC=O)C | 12 |
| 4fn5_ligand_2_10.mol2 | 4fn5 | 0.844444 | -6.51 | C[C@@H]1C[NH2+][C@H]2[C@H]1[C@H](CCC2)OC | 12 |
| 4fn5_ligand_1_2.mol2 | 4fn5 | 0.844444 | -6.21 | C1C[C@H]2[C@@H](CCC[C@@H]2OC)[NH2+]1 | 11 |
| 1qb9_ligand_3_6.mol2 | 1qb9 | 0.829787 | -6.90 | C1(CC[NH2+]CC1)O[C@@H]1CC[C@H]2[C@H]([N@@H+](C)[C@@H]3[C@@H]2CCCC3)C1 | 21 |
| 2iog_ligand_4_321.mol2 | 2iog | 0.826087 | -7.25 | C(O[C@@H]1C[C@@H]2[NH2+]C[C@H](C)[C@H]2CC1)C | 13 |
| 2iog_ligand_3_161.mol2 | 2iog | 0.826087 | -6.97 | C(O[C@@H]1C[C@@H]2[NH2+]CC[C@H]2CC1)C | 12 |
119 ,
12
