 |
| Ligand Name:
ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE |
| HET ID: R17 |
PubChem:
447559
|
| DrugBank: DB03771 |
ChEMBL: CHEMBL65553 |
| Canonical SMILES: C=CCN(C/C=C/COc1ccc2c(c1)occ2c1ccc(cc1)Br)C |
| Standard InChI: InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+ |
| Molecular Formula: C22H22BrNO2 |
Mol. Weight: 412.31958 |
Heavy Atoms: 26 |
| Charge: 0 |
Is Chiral: False |
logP: 5.9151 |
| HBD: 0 |
HBA: 3 |
TPSA: 25.61 |
| #Bonds: 28 |
#Rotatable Bonds: 8 |
Shape Complexity: 0.18181819 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |