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COMGENEX-ZINC06677586

 MMsINC code: MMs01180059
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-/m1/s1

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Potential Energy
Epot(MMFF94)=78.1387 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: 0.0807781  Sterimol/B1: 2.40241  Sterimol/B2: 2.74514  Sterimol/B3: 4.92761
  Sterimol/B4: 7.30497  Sterimol/L: 15.641 
 
 Surface and Volume Properties
  Accessible surface: 546.795  Positive charged surface: 347.344  Negative charged surface: 199.451  Volume: 316.125
  Hydrophobic surface: 414.708  Hydrophilic surface: 132.087
 
 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.