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PUBCHEM-ZINC03686976

 MMsINC code: MMs03041758
Type: Neutral
Formula: C20H20ClF3N2O
SMILES:   Clc1ccc(cc1-c1[nH]c2c(cc(OC)cc2)c1CCCCN)C(F)(F)F
InChI:   InChI=1/C20H20ClF3N2O/c1-27-13-6-8-18-15(11-13)14(4-2-3-9-25)19(26-18)16-10-12(20(22,23)24)5-7-17(16)21/h5-8,10-11,26H,2-4,9,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4279 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: 0.119179  Sterimol/B1: 4.06295  Sterimol/B2: 5.03238  Sterimol/B3: 5.44853
  Sterimol/B4: 7.63116  Sterimol/L: 16.3542 
 
 Surface and Volume Properties
  Accessible surface: 636.492  Positive charged surface: 362.37  Negative charged surface: 269.745  Volume: 350.125
  Hydrophobic surface: 437.05  Hydrophilic surface: 199.442
 
 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


MMs03041759
PUBCHEM-ZINC03686976