 |
| Ligand Name:
7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile |
| HET ID: 7AX |
PubChem:
123132913
|
| DrugBank: - |
ChEMBL: CHEMBL3983638 |
| Canonical SMILES: N#Cc1ccc2c(c1)cc(cc2)Oc1ccccc1OCCn1ccc(=O)[nH]c1=O |
| Standard InChI: InChI=1S/C23H17N3O4/c24-15-16-5-6-17-7-8-19(14-18(17)13-16)30-21-4-2-1-3-20(21)29-12-11-26-10-9-22(27)25-23(26)28/h1-10,13-14H,11-12H2,(H,25,27,28) |
| Molecular Formula: C23H17N3O4 |
Mol. Weight: 399.39877 |
Heavy Atoms: 30 |
| Charge: 0 |
Is Chiral: False |
logP: 3.43278 |
| HBD: 1 |
HBA: 6 |
TPSA: 97.11 |
| #Bonds: 34 |
#Rotatable Bonds: 6 |
Shape Complexity: 0.09090909 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |