 |
| Ligand Name:
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline |
| HET ID: LQB |
PubChem:
2905908
|
| DrugBank: - |
ChEMBL: - |
| Canonical SMILES: Cc1nn(c(c1)C)c1cc(ccc1[N+](=O)[O-])N1CCc2c(C1)cccc2 |
| Standard InChI: InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3 |
| Molecular Formula: C20H20N4O2 |
Mol. Weight: 348.3984 |
Heavy Atoms: 26 |
| Charge: 0 |
Is Chiral: False |
logP: 4.5482 |
| HBD: 0 |
HBA: 3 |
TPSA: 66.88 |
| #Bonds: 29 |
#Rotatable Bonds: 3 |
Shape Complexity: 0.25 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |