 |
| Ligand Name:
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate |
| HET ID: 6ZO |
PubChem:
25265312
|
| DrugBank: - |
ChEMBL: CHEMBL3186509 |
| Canonical SMILES: Clc1cc(COC(=O)N2CCN(CC2)CCC(=O)c2ccc3c(c2)oc(=O)[nH]3)cc(c1)Cl |
| Standard InChI: InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29) |
| Molecular Formula: C22H21Cl2N3O5 |
Mol. Weight: 478.32523 |
Heavy Atoms: 32 |
| Charge: 0 |
Is Chiral: False |
logP: 3.8309 |
| HBD: 1 |
HBA: 7 |
TPSA: 95.85 |
| #Bonds: 36 |
#Rotatable Bonds: 8 |
Shape Complexity: 0.3181818 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |