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COMGENEX-ZINC06689378

 MMsINC code: MMs01184497
Type: Neutral
Formula: C21H22FN3O
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1ccccc1C)CC
InChI:   InChI=1/C21H22FN3O/c1-3-24(21(26)17-9-6-10-19(22)13-17)15-20-23-11-12-25(20)14-18-8-5-4-7-16(18)2/h4-13H,3,14-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=103.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.425 g/mol  logS: -4.38698  SlogP: 4.57402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158421  Sterimol/B1: 2.21639  Sterimol/B2: 4.14015  Sterimol/B3: 4.83797
  Sterimol/B4: 7.20579  Sterimol/L: 15.9023 
 
 Surface and Volume Properties
  Accessible surface: 592.814  Positive charged surface: 356.224  Negative charged surface: 236.589  Volume: 344.25
  Hydrophobic surface: 522.406  Hydrophilic surface: 70.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.