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COMGENEX-ZINC06834516

 MMsINC code: MMs01213590
Type: Neutral
Formula: C15H19F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)\N=C(/OCC)\NC(CC)C
InChI:   InChI=1/C15H19F3N2O2/c1-4-10(3)19-14(22-5-2)20-13(21)11-7-6-8-12(9-11)15(16,17)18/h6-10H,4-5H2,1-3H3,(H,19,20,21)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.323 g/mol  logS: -4.32986  SlogP: 3.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115561  Sterimol/B1: 2.16432  Sterimol/B2: 2.47772  Sterimol/B3: 5.53397
  Sterimol/B4: 8.76376  Sterimol/L: 14.358 
 
 Surface and Volume Properties
  Accessible surface: 567.091  Positive charged surface: 305.418  Negative charged surface: 261.673  Volume: 290.625
  Hydrophobic surface: 358.624  Hydrophilic surface: 208.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.