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COMGENEX-ZINC04876137

 MMsINC code: MMs01165397
Type: Neutral
Formula: C14H17F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)\N=C(/OC)\NCC(C)C
InChI:   InChI=1/C14H17F3N2O2/c1-9(2)8-18-13(21-3)19-12(20)10-5-4-6-11(7-10)14(15,16)17/h4-7,9H,8H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.296 g/mol  logS: -3.87721  SlogP: 3.4051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926271  Sterimol/B1: 2.55718  Sterimol/B2: 2.97176  Sterimol/B3: 4.73711
  Sterimol/B4: 8.37309  Sterimol/L: 14.4658 
 
 Surface and Volume Properties
  Accessible surface: 536.646  Positive charged surface: 304.797  Negative charged surface: 231.849  Volume: 270.5
  Hydrophobic surface: 338.166  Hydrophilic surface: 198.48
 
 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.