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PEAKDALE-ZINC01498824

 MMsINC code: MMs02611047
Type: Neutral
Formula: C20H19F3N4O2
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NCC(OC)OC)c1)-c1ccncc1
InChI:   InChI=1/C20H19F3N4O2/c1-28-18(29-2)12-25-17-11-16(14-4-3-5-15(10-14)20(21,22)23)26-19(27-17)13-6-8-24-9-7-13/h3-11,18H,12H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.392 g/mol  logS: -5.44072  SlogP: 4.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373988  Sterimol/B1: 2.45252  Sterimol/B2: 5.52696  Sterimol/B3: 5.92342
  Sterimol/B4: 8.45876  Sterimol/L: 16.4895 
 
 Surface and Volume Properties
  Accessible surface: 668.369  Positive charged surface: 416.466  Negative charged surface: 241.888  Volume: 355.875
  Hydrophobic surface: 477.074  Hydrophilic surface: 191.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.