Ligand |
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| Ligand Name: (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide | ||
| HET ID: N9T | PubChem: 71508421 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: COc1cc2cc(NC(=O)[C@@H]3CCC[C@@H](C3)NCc3ccccc3)c(=O)oc2cc1OC | ||
| Standard InChI: InChI=1S/C25H28N2O5/c1-30-22-13-18-12-20(25(29)32-21(18)14-23(22)31-2)27-24(28)17-9-6-10-19(11-17)26-15-16-7-4-3-5-8-16/h3-5,7-8,12-14,17,19,26H,6,9-11,15H2,1-2H3,(H,27,28)/t17-,19+/m1/s1 | ||
| Molecular Formula: C25H28N2O5 | Mol. Weight: 436.5002 | Heavy Atoms: 32 |
| Charge: 0 | Is Chiral: True | logP: 4.5612 |
| HBD: 2 | HBA: 7 | TPSA: 89.8 |
| #Bonds: 37 | #Rotatable Bonds: 8 | Shape Complexity: 0.36 |
| Stereocomplexity: 0.08 | Ligand Type: Small Molecule | |
Binding Affinity |
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