Ligand |
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| Ligand Name: (3-exo)-8,8-dimethyl-3-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]-8-azoniabicyclo[3.2.1]octane | ||
| HET ID: MD4 | PubChem: 91668546 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C2)n1nnc(c1)c1ccncc1 | ||
| Standard InChI: InChI=1S/C16H22N5/c1-21(2)14-3-4-15(21)10-13(9-14)20-11-16(18-19-20)12-5-7-17-8-6-12/h5-8,11,13-15H,3-4,9-10H2,1-2H3/q+1/t13-,14-,15+ | ||
| Molecular Formula: C16H22N5+ | Mol. Weight: 284.3794 | Heavy Atoms: 21 |
| Charge: 1 | Is Chiral: True | logP: 2.2412 |
| HBD: 0 | HBA: 4 | TPSA: 43.6 |
| #Bonds: 27 | #Rotatable Bonds: 2 | Shape Complexity: 0.5625 |
| Stereocomplexity: 0.1875 | Ligand Type: Small Molecule | |
Binding Affinity |
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