 |
| Ligand Name:
1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine |
| HET ID: NBR |
PubChem:
90467111
|
| DrugBank: - |
ChEMBL: CHEMBL4302556 |
| Canonical SMILES: CN(c1cc[n+](cc1)Cc1ccc(cc1)OCCOc1ccc(cc1)C[n+]1ccc(cc1)N(C)C)C |
| Standard InChI: InChI=1S/C30H36N4O2/c1-31(2)27-13-17-33(18-14-27)23-25-5-9-29(10-6-25)35-21-22-36-30-11-7-26(8-12-30)24-34-19-15-28(16-20-34)32(3)4/h5-20H,21-24H2,1-4H3/q+2 |
| Molecular Formula: C30H36N4O2++ |
Mol. Weight: 484.63245 |
Heavy Atoms: 36 |
| Charge: 2 |
Is Chiral: False |
logP: 3.948 |
| HBD: 0 |
HBA: 4 |
TPSA: 32.7 |
| #Bonds: 39 |
#Rotatable Bonds: 11 |
Shape Complexity: 0.26666668 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |