 |
| Ligand Name:
(4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol |
| HET ID: G3X |
PubChem:
9887137
|
| DrugBank: - |
ChEMBL: CHEMBL569978 |
| Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@]3(C=C[C@@H](C1)O)CCN(C2)CCCN1CCCCC1 |
| Standard InChI: InChI=1S/C24H34N2O3/c1-28-20-7-6-18-17-26(14-5-13-25-11-3-2-4-12-25)15-10-24-9-8-19(27)16-21(24)29-23(20)22(18)24/h6-9,19,21,27H,2-5,10-17H2,1H3/t19-,21-,24-/m0/s1 |
| Molecular Formula: C24H34N2O3 |
Mol. Weight: 398.53836 |
Heavy Atoms: 29 |
| Charge: 0 |
Is Chiral: True |
logP: 2.9723 |
| HBD: 1 |
HBA: 5 |
TPSA: 45.17 |
| #Bonds: 35 |
#Rotatable Bonds: 5 |
Shape Complexity: 0.6666667 |
| Stereocomplexity: 0.125 |
Ligand Type: Small Molecule |