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COMGENEX-ZINC04490854

 MMsINC code: MMs01141983
Type: Neutral
Formula: C15H19F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)\N=C(/OC)\NCCC(C)C
InChI:   InChI=1/C15H19F3N2O2/c1-10(2)7-8-19-14(22-3)20-13(21)11-5-4-6-12(9-11)15(16,17)18/h4-6,9-10H,7-8H2,1-3H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.323 g/mol  logS: -4.70588  SlogP: 3.7952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088816  Sterimol/B1: 2.71199  Sterimol/B2: 3.69095  Sterimol/B3: 4.16674
  Sterimol/B4: 8.92314  Sterimol/L: 15.1919 
 
 Surface and Volume Properties
  Accessible surface: 573.215  Positive charged surface: 336.031  Negative charged surface: 237.184  Volume: 286.5
  Hydrophobic surface: 373.109  Hydrophilic surface: 200.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.