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COMGENEX-ZINC06690795

 MMsINC code: MMs01186330
Type: Neutral
Formula: C19H25F3N4O
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C19H25F3N4O/c1-13(2)24-18(27)26(14(3)4)12-17-23-8-9-25(17)11-15-6-5-7-16(10-15)19(20,21)22/h5-10,13-14H,11-12H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.43 g/mol  logS: -3.72958  SlogP: 5.1229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27779  Sterimol/B1: 4.20681  Sterimol/B2: 4.36424  Sterimol/B3: 6.33009
  Sterimol/B4: 6.58074  Sterimol/L: 14.6747 
 
 Surface and Volume Properties
  Accessible surface: 617.211  Positive charged surface: 356.709  Negative charged surface: 260.502  Volume: 359.75
  Hydrophobic surface: 394.649  Hydrophilic surface: 222.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.