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COMGENEX-ZINC04490892

 MMsINC code: MMs01141997
Type: Neutral
Formula: C15H19F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)\N=C(/OCC)\NCC(C)C
InChI:   InChI=1/C15H19F3N2O2/c1-4-22-14(19-9-10(2)3)20-13(21)11-5-7-12(8-6-11)15(16,17)18/h5-8,10H,4,9H2,1-3H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.323 g/mol  logS: -4.20442  SlogP: 3.7952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081099  Sterimol/B1: 2.4692  Sterimol/B2: 3.29539  Sterimol/B3: 4.40087
  Sterimol/B4: 9.64556  Sterimol/L: 15.4213 
 
 Surface and Volume Properties
  Accessible surface: 576.231  Positive charged surface: 320.865  Negative charged surface: 255.366  Volume: 288.375
  Hydrophobic surface: 360.094  Hydrophilic surface: 216.137
 
 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.