 |
| Ligand Name:
1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium |
| HET ID: U85 |
PubChem:
57391758,
136098581
|
| DrugBank: - |
ChEMBL: CHEMBL1963130 |
| Canonical SMILES: CN(c1cc[n+](cc1)Cc1ccc(cc1)c1ccc(cc1)Cn1cnc(c2c1ncn2)N)C |
| Standard InChI: InChI=1S/C26H26N7/c1-31(2)23-11-13-32(14-12-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-33-18-30-25(27)24-26(33)29-17-28-24/h3-14,17-18H,15-16,27H2,1-2H3/q+1 |
| Molecular Formula: C26H26N7+ |
Mol. Weight: 436.53156 |
Heavy Atoms: 33 |
| Charge: 1 |
Is Chiral: False |
logP: 4.1068 |
| HBD: 1 |
HBA: 6 |
TPSA: 76.74 |
| #Bonds: 37 |
#Rotatable Bonds: 6 |
Shape Complexity: 0.15384616 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |