 |
| Ligand Name:
4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE |
| HET ID: TPB |
PubChem:
214347
|
| DrugBank: DB08639 |
ChEMBL: CHEMBL70663 |
| Canonical SMILES: N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)cc(cc1C)C |
| Standard InChI: InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) |
| Molecular Formula: C20H19N5 |
Mol. Weight: 329.39835 |
Heavy Atoms: 25 |
| Charge: 0 |
Is Chiral: False |
logP: 4.90668 |
| HBD: 2 |
HBA: 3 |
TPSA: 73.63 |
| #Bonds: 27 |
#Rotatable Bonds: 4 |
Shape Complexity: 0.15789473 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |