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IFLAB-ZINC04032853

 MMsINC code: MMs02007992
Type: Neutral
Formula: C20H17F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NCCC1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C20H17F3N2O2/c1-12-2-3-14-11-15(19(27)25-17(14)10-12)8-9-24-18(26)13-4-6-16(7-5-13)20(21,22)23/h2-7,10-11H,8-9H2,1H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.362 g/mol  logS: -5.57764  SlogP: 4.48092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374434  Sterimol/B1: 3.55481  Sterimol/B2: 4.0829  Sterimol/B3: 4.13227
  Sterimol/B4: 4.42217  Sterimol/L: 20.7493 
 
 Surface and Volume Properties
  Accessible surface: 621.549  Positive charged surface: 307.219  Negative charged surface: 314.33  Volume: 330.125
  Hydrophobic surface: 413.13  Hydrophilic surface: 208.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.