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ENAMINE-ZINC02626665

 MMsINC code: MMs01259264
Type: Neutral
Formula: C22H20F3N3O3
SMILES:   FC(F)(F)c1cc(NC(=O)c2c(noc2C)-c2ccccc2)c(N2CCOCC2)cc1
InChI:   InChI=1/C22H20F3N3O3/c1-14-19(20(27-31-14)15-5-3-2-4-6-15)21(29)26-17-13-16(22(23,24)25)7-8-18(17)28-9-11-30-12-10-28/h2-8,13H,9-12H2,1H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.414 g/mol  logS: -5.98523  SlogP: 5.06922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240214  Sterimol/B1: 2.19314  Sterimol/B2: 2.24477  Sterimol/B3: 7.52052
  Sterimol/B4: 10.0147  Sterimol/L: 14.8668 
 
 Surface and Volume Properties
  Accessible surface: 647.896  Positive charged surface: 337.945  Negative charged surface: 309.952  Volume: 374.5
  Hydrophobic surface: 471.339  Hydrophilic surface: 176.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.