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COMGENEX-ZINC06740030

 MMsINC code: MMs01198882
Type: Neutral
Formula: C20H19F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)\N=C(/OC)\NC1CCCc2c1cccc2
InChI:   InChI=1/C20H19F3N2O2/c1-27-19(24-17-11-5-7-13-6-2-3-10-16(13)17)25-18(26)14-8-4-9-15(12-14)20(21,22)23/h2-4,6,8-10,12,17H,5,7,11H2,1H3,(H,24,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.378 g/mol  logS: -5.81522  SlogP: 4.92217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239296  Sterimol/B1: 2.24326  Sterimol/B2: 3.4091  Sterimol/B3: 6.62822
  Sterimol/B4: 8.8058  Sterimol/L: 14.7032 
 
 Surface and Volume Properties
  Accessible surface: 611.36  Positive charged surface: 337.514  Negative charged surface: 273.846  Volume: 333.5
  Hydrophobic surface: 463.14  Hydrophilic surface: 148.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.