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PUBCHEM-ZINC03740525

 MMsINC code: MMs03066370
Type: Neutral
Formula: C21H22ClF3N2O
SMILES:   Clc1c2c([nH]c(-c3cccc(C)c3OC)c2CCCCN)c(cc1)C(F)(F)F
InChI:   InChI=1/C21H22ClF3N2O/c1-12-6-5-8-14(20(12)28-2)18-13(7-3-4-11-26)17-16(22)10-9-15(19(17)27-18)21(23,24)25/h5-6,8-10,27H,3-4,7,11,26H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.867 g/mol  logS: -6.20158  SlogP: 6.41699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196965  Sterimol/B1: 2.29853  Sterimol/B2: 3.95093  Sterimol/B3: 4.68714
  Sterimol/B4: 10.7309  Sterimol/L: 14.7842 
 
 Surface and Volume Properties
  Accessible surface: 632.862  Positive charged surface: 357.159  Negative charged surface: 272.565  Volume: 368.125
  Hydrophobic surface: 450.108  Hydrophilic surface: 182.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066371
PUBCHEM-ZINC03740525