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COMGENEX-ZINC06677587

 MMsINC code: MMs01180060
Type: Neutral
Formula: C18H20F3N3O
SMILES:   FC(F)(F)CN(C(=O)C1CCc2c(C1)cccc2)Cc1nccn1C
InChI:   InChI=1/C18H20F3N3O/c1-23-9-8-22-16(23)11-24(12-18(19,20)21)17(25)15-7-6-13-4-2-3-5-14(13)10-15/h2-5,8-9,15H,6-7,10-12H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=72.5994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.372 g/mol  logS: -3.123  SlogP: 4.16154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205883  Sterimol/B1: 2.50796  Sterimol/B2: 2.95987  Sterimol/B3: 5.74417
  Sterimol/B4: 6.89624  Sterimol/L: 14.7754 
 
 Surface and Volume Properties
  Accessible surface: 553.897  Positive charged surface: 341.782  Negative charged surface: 212.114  Volume: 315.5
  Hydrophobic surface: 415.616  Hydrophilic surface: 138.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.