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COMGENEX-ZINC06713243

 MMsINC code: MMs01192318
Type: Neutral
Formula: C22H23F3N2O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H23F3N2O/c1-14(2)26-21(28)12-18(15-7-6-8-16(11-15)22(23,24)25)19-13-27(3)20-10-5-4-9-17(19)20/h4-11,13-14,18H,12H2,1-3H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.433 g/mol  logS: -5.01174  SlogP: 5.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218626  Sterimol/B1: 2.22506  Sterimol/B2: 4.90547  Sterimol/B3: 5.15302
  Sterimol/B4: 10.1865  Sterimol/L: 15.414 
 
 Surface and Volume Properties
  Accessible surface: 647.563  Positive charged surface: 368.15  Negative charged surface: 274.508  Volume: 364.5
  Hydrophobic surface: 468.868  Hydrophilic surface: 178.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.