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KEYORGANICS-ZINC04118606

 MMsINC code: MMs02125218
Type: Neutral
Formula: C18H19F3N4O2
SMILES:   FC(F)(F)Oc1ccc(NC(=O)CN2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C18H19F3N4O2/c19-18(20,21)27-15-6-4-14(5-7-15)23-17(26)13-24-9-11-25(12-10-24)16-3-1-2-8-22-16/h1-8H,9-13H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.37 g/mol  logS: -3.5979  SlogP: 3.1608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388216  Sterimol/B1: 2.34467  Sterimol/B2: 2.59118  Sterimol/B3: 4.31545
  Sterimol/B4: 6.67407  Sterimol/L: 20.1029 
 
 Surface and Volume Properties
  Accessible surface: 618.771  Positive charged surface: 381.367  Negative charged surface: 237.404  Volume: 330.625
  Hydrophobic surface: 440.444  Hydrophilic surface: 178.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02125219
KEYORGANICS-ZINC04118606