Ligand |
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| Ligand Name: 11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one | ||
| HET ID: 1WT | PubChem: 137348004 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCOc1cc[n+](c2c1cccc2)[O-] | ||
| Standard InChI: InChI=1S/C25H23N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16H,3,11,14H2,1-2H3 | ||
| Molecular Formula: C25H23N5O3 | Mol. Weight: 441.4818 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: False | logP: 4.0685 |
| HBD: 0 | HBA: 7 | TPSA: 87.4 |
| #Bonds: 37 | #Rotatable Bonds: 5 | Shape Complexity: 0.2 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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