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PUBCHEM-ZINC00238237

 MMsINC code: MMs02643847
Type: Neutral
Formula: C17H17FN2O2
SMILES:   Fc1ccc(cc1)\C=N\NC(=O)COc1c(cccc1C)C
InChI:   InChI=1/C17H17FN2O2/c1-12-4-3-5-13(2)17(12)22-11-16(21)20-19-10-14-6-8-15(18)9-7-14/h3-10H,11H2,1-2H3,(H,20,21)/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.333 g/mol  logS: -4.23089  SlogP: 2.97164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047349  Sterimol/B1: 2.24338  Sterimol/B2: 3.68332  Sterimol/B3: 4.17383
  Sterimol/B4: 7.25903  Sterimol/L: 18.9466 
 
 Surface and Volume Properties
  Accessible surface: 570.642  Positive charged surface: 324.553  Negative charged surface: 246.09  Volume: 292.75
  Hydrophobic surface: 486.473  Hydrophilic surface: 84.169
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.