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PUBCHEM-ZINC05888487

 MMsINC code: MMs03430359
Type: Neutral
Formula: C20H19F3N4O2
SMILES:   FC(F)(F)c1cc(NC(=O)CN(Cc2nc(O)c3c(n2)cccc3)CC)ccc1
InChI:   InChI=1/C20H19F3N4O2/c1-2-27(11-17-25-16-9-4-3-8-15(16)19(29)26-17)12-18(28)24-14-7-5-6-13(10-14)20(21,22)23/h3-10H,2,11-12H2,1H3,(H,24,28)(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.392 g/mol  logS: -5.16719  SlogP: 4.3927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697472  Sterimol/B1: 2.17399  Sterimol/B2: 2.24188  Sterimol/B3: 5.81919
  Sterimol/B4: 9.2772  Sterimol/L: 17.8455 
 
 Surface and Volume Properties
  Accessible surface: 665.575  Positive charged surface: 355.338  Negative charged surface: 304.767  Volume: 351.375
  Hydrophobic surface: 415.423  Hydrophilic surface: 250.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03430360
PUBCHEM-ZINC05888487