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PUBCHEM-ZINC03740483

 MMsINC code: MMs03066350
Type: Neutral
Formula: C20H20ClF3N2O
SMILES:   Clc1c2c([nH]c(-c3ccc(OC)cc3)c2CCCCN)c(cc1)C(F)(F)F
InChI:   InChI=1/C20H20ClF3N2O/c1-27-13-7-5-12(6-8-13)18-14(4-2-3-11-25)17-16(21)10-9-15(19(17)26-18)20(22,23)24/h5-10,26H,2-4,11,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.84 g/mol  logS: -6.04111  SlogP: 6.10857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994035  Sterimol/B1: 2.41472  Sterimol/B2: 2.88777  Sterimol/B3: 4.42479
  Sterimol/B4: 10.5758  Sterimol/L: 15.5211 
 
 Surface and Volume Properties
  Accessible surface: 629.573  Positive charged surface: 353.4  Negative charged surface: 270.983  Volume: 348.625
  Hydrophobic surface: 442.354  Hydrophilic surface: 187.219
 
 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


MMs03066351
PUBCHEM-ZINC03740483