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COMGENEX-ZINC04381204

 MMsINC code: MMs01135470
Type: Neutral
Formula: C21H22F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NCCC)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C21H22F3N3O/c1-3-10-25-20(28)12-17(15-7-5-8-16(11-15)21(22,23)24)18-13-26-19-9-4-6-14(2)27(18)19/h4-9,11,13,17H,3,10,12H2,1-2H3,(H,25,28)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=87.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.421 g/mol  logS: -4.39231  SlogP: 5.1492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170476  Sterimol/B1: 2.79894  Sterimol/B2: 4.04249  Sterimol/B3: 4.39373
  Sterimol/B4: 9.32692  Sterimol/L: 16.2877 
 
 Surface and Volume Properties
  Accessible surface: 636.777  Positive charged surface: 351.296  Negative charged surface: 285.481  Volume: 356.5
  Hydrophobic surface: 458.282  Hydrophilic surface: 178.495
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.