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| Ligand Name:
9-[[1-[8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]carbazole |
| HET ID: 74S |
PubChem:
138753102
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: C[N@+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](C2)n1nnc(c1)Cn1c2ccccc2c2c1cccc2 |
| Standard InChI: InChI=1S/C31H34N5/c1-36(18-17-23-9-3-2-4-10-23)26-15-16-27(36)20-25(19-26)35-22-24(32-33-35)21-34-30-13-7-5-11-28(30)29-12-6-8-14-31(29)34/h2-14,22,25-27H,15-21H2,1H3/q+1/t25-,26-,27+,36+ |
| Molecular Formula: C31H34N5+ |
Mol. Weight: 476.63516 |
Heavy Atoms: 36 |
| Charge: 1 |
Is Chiral: True |
logP: 5.9483 |
| HBD: 0 |
HBA: 4 |
TPSA: 35.64 |
| #Bonds: 45 |
#Rotatable Bonds: 6 |
Shape Complexity: 0.3548387 |
| Stereocomplexity: 0.12903225 |
Ligand Type: Small Molecule |