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PUBCHEM-ZINC02496457

 MMsINC code: MMs02889624
Type: Neutral
Formula: C20H18F3N3O2
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)NCc1ccc(OC)cc1
InChI:   InChI=1/C20H18F3N3O2/c1-27-15-7-3-13(4-8-15)12-24-19-25-17(11-18(26-19)20(21,22)23)14-5-9-16(28-2)10-6-14/h3-11H,12H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.377 g/mol  logS: -6.15925  SlogP: 5.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312063  Sterimol/B1: 2.6932  Sterimol/B2: 2.88171  Sterimol/B3: 4.71839
  Sterimol/B4: 8.63145  Sterimol/L: 20.3495 
 
 Surface and Volume Properties
  Accessible surface: 658.495  Positive charged surface: 391.157  Negative charged surface: 262.402  Volume: 344.125
  Hydrophobic surface: 480.215  Hydrophilic surface: 178.28
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.