 |
| Ligand Name:
(3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE |
| HET ID: BS2 |
PubChem:
49866724
|
| DrugBank: - |
ChEMBL: CHEMBL1231472 |
| Canonical SMILES: c1ccc(cc1)C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC1c2ccccc2CCc2c1cccc2 |
| Standard InChI: InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/p+1/t24-,25+,26+ |
| Molecular Formula: C29H32NO+ |
Mol. Weight: 410.57047 |
Heavy Atoms: 31 |
| Charge: 1 |
Is Chiral: True |
logP: 6.2389 |
| HBD: 1 |
HBA: 1 |
TPSA: 13.67 |
| #Bonds: 40 |
#Rotatable Bonds: 4 |
Shape Complexity: 0.37931034 |
| Stereocomplexity: 0.13793103 |
Ligand Type: Small Molecule |