 |
| Ligand Name:
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile |
| HET ID: 5RA |
PubChem:
78425823
|
| DrugBank: - |
ChEMBL: CHEMBL3763540 |
| Canonical SMILES: N#Cc1cc(ccc1c1ccc(cc1)CN1CCCN(CC1)C)CN1CCCN(CC1)C |
| Standard InChI: InChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3 |
| Molecular Formula: C27H37N5 |
Mol. Weight: 431.61618 |
Heavy Atoms: 32 |
| Charge: 0 |
Is Chiral: False |
logP: 3.25188 |
| HBD: 0 |
HBA: 5 |
TPSA: 36.75 |
| #Bonds: 35 |
#Rotatable Bonds: 5 |
Shape Complexity: 0.53846157 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |