Common name
1-[(2-bromophenyl)methyl]-1-methyl-4-oxa-1λ4-azacyclohexane
IUPAC name
1-[(2-bromophenyl)methyl]-1-methyl-4-oxa-1λ4-azacyclohexane
SMILES
O1CC[N](CC1)(Cc2c(cccc2)Br)C
Common name
1-[(2-bromophenyl)methyl]-1-methyl-4-oxa-1λ4-azacyclohexane
IUPAC name
1-[(2-bromophenyl)methyl]-1-methyl-4-oxa-1λ4-azacyclohexane
SMILES
O1CC[N](CC1)(Cc2c(cccc2)Br)C
INCHI
InChI=1S/C12H17BrNO/c1-14(6-8-15-9-7-14)10-11-4-2-3-5-12(11)13/h2-5H,6-10H2,1H3
FORMULA
C12H17BrNO
Common name
1-[(2-bromophenyl)methyl]-1-methyl-4-oxa-1λ4-azacyclohexane
IUPAC name
1-[(2-bromophenyl)methyl]-1-methyl-4-oxa-1λ4-azacyclohexane
Molecular weight
271.173
clogP
0.537
clogS
-4.341
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
9.23
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01672 | Pinaverium |
|
Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2vci_ligand_2_0.mol2 | 2vci | 0.816327 | -6.29 | C1COCC[NH+]1Cc1ccccc1 | 13 |
| 4im0_ligand_2_54.mol2 | 4im0 | 0.816327 | -6.25 | C([NH+]1CCOCC1)c1ccccc1 | 13 |
| 2vcj_ligand_2_0.mol2 | 2vcj | 0.816327 | -6.20 | c1(ccccc1)C[NH+]1CCOCC1 | 13 |
| 2x6d_ligand_2_0.mol2 | 2x6d | 0.816327 | -5.91 | C1COCC[NH+]1Cc1ccccc1 | 13 |
| 4im0_ligand_3_164.mol2 | 4im0 | 0.689655 | -6.33 | C([NH+]1CCOCC1)c1cc(N)ccc1 | 14 |
| 4oc6_ligand_3_54.mol2 | 4oc6 | 0.683333 | -6.70 | C(=O)(NCCO)c1ccccc1Br | 13 |
| 4bcq_ligand_1_3.mol2 | 4bcq | 0.666667 | -6.39 | C1OCCN(C1)C(=O)c1ccccc1 | 14 |
| 1b0f_ligand_1_0.mol2 | 1b0f | 0.666667 | -6.31 | c1ccc(cc1)C(=O)N1CCOCC1 | 14 |
| 4nwm_ligand_1_1.mol2 | 4nwm | 0.666667 | -6.29 | c1ccccc1C(=O)N1CCOCC1 | 14 |
124 ,
13
