Ligand |
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| Ligand Name: N-methyl scopolamine | ||
| HET ID: 3C0 | PubChem: 71183 | |
| DrugBank: DB11315 | ChEMBL: CHEMBL376897 | |
| Canonical SMILES: OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3 | ||
| Standard InChI: InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1 | ||
| Molecular Formula: C18H24NO4+ | Mol. Weight: 318.38745 | Heavy Atoms: 23 |
| Charge: 1 | Is Chiral: True | logP: 1.0215 |
| HBD: 1 | HBA: 4 | TPSA: 59.06 |
| #Bonds: 32 | #Rotatable Bonds: 5 | Shape Complexity: 0.6111111 |
| Stereocomplexity: 0.33333334 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Kd : 6.400000095367432 nM |