Common name
(3R)-1-ethyl-3-methyl-pyrrolidine
IUPAC name
(3R)-1-ethyl-3-methyl-pyrrolidine
SMILES
C(C)N1CC(CC1)C
Common name
(3R)-1-ethyl-3-methyl-pyrrolidine
IUPAC name
(3R)-1-ethyl-3-methyl-pyrrolidine
SMILES
C(C)N1CC(CC1)C
INCHI
InChI=1S/C7H15N/c1-3-8-5-4-7(2)6-8/h7H,3-6H2,1-2H3/t7-/m1/s1
FORMULA
C7H15N
Common name
(3R)-1-ethyl-3-methyl-pyrrolidine
IUPAC name
(3R)-1-ethyl-3-methyl-pyrrolidine
Molecular weight
113.201
clogP
1.441
clogS
-1.215
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
3.24
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00369 | Darifenacin |
|
Muscarinic Antagonists; Antispasmodic Agents; Genito Urinary System and Sex Hormones; Drugs for Urinary Frequency and Incontinence; Urological Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of overactive bladder with symptoms of urge urinary incontinence, urgency and frequency. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bg1_ligand_2_0.mol2 | 4bg1 | 1 | -6.69 | CC[N+]1(CCCC1)C | 8 |
| 1xpc_ligand_2_14.mol2 | 1xpc | 1 | -6.56 | CC(C)[NH+]1CCCC1 | 8 |
| 1xp9_ligand_2_14.mol2 | 1xp9 | 1 | -6.50 | [NH+]1(CCCC1)C(C)C | 8 |
| 4nvq_ligand_2_3.mol2 | 4nvq | 1 | -6.50 | [NH+]1(CCCC1)CC | 7 |
| 3fuj_ligand_2_0.mol2 | 3fuj | 1 | -6.46 | CC[NH+]1CCCC1 | 7 |
| 3fh8_ligand_2_0.mol2 | 3fh8 | 1 | -6.44 | CC[NH+]1CCCC1 | 7 |
| 3fum_ligand_2_14.mol2 | 3fum | 1 | -6.39 | C(C)[NH+]1CCCC1 | 7 |
| 3fh7_ligand_2_25.mol2 | 3fh7 | 1 | -6.38 | C1CCC[NH+]1CC | 7 |
| 3ful_ligand_2_14.mol2 | 3ful | 1 | -6.36 | CC[NH+]1CCCC1 | 7 |
161 ,
17
