 |
| Ligand Name:
(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine |
| HET ID: 82D |
PubChem:
124220776
|
| DrugBank: - |
ChEMBL: CHEMBL4075197 |
| Canonical SMILES: CN([C@H]1CN(C[C@@H]1c1cn(c2c1cccc2)C)Cc1c(F)cccc1Br)C |
| Standard InChI: InChI=1S/C22H25BrFN3/c1-25(2)22-14-27(13-18-19(23)8-6-9-20(18)24)12-17(22)16-11-26(3)21-10-5-4-7-15(16)21/h4-11,17,22H,12-14H2,1-3H3/t17-,22+/m1/s1 |
| Molecular Formula: C22H25BrFN3 |
Mol. Weight: 430.3564 |
Heavy Atoms: 27 |
| Charge: 0 |
Is Chiral: True |
logP: 4.5474 |
| HBD: 0 |
HBA: 3 |
TPSA: 11.41 |
| #Bonds: 32 |
#Rotatable Bonds: 4 |
Shape Complexity: 0.36363637 |
| Stereocomplexity: 0.09090909 |
Ligand Type: Small Molecule |