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PUBCHEM-ZINC00512144

 MMsINC code: MMs02696403
Type: Neutral
Formula: C20H17FN2O2
SMILES:   Fc1ccc(cc1)-c1oc(cc1)\C=N\NC(=O)Cc1ccc(cc1)C
InChI:   InChI=1/C20H17FN2O2/c1-14-2-4-15(5-3-14)12-20(24)23-22-13-18-10-11-19(25-18)16-6-8-17(21)9-7-16/h2-11,13H,12H2,1H3,(H,23,24)/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.366 g/mol  logS: -6.51527  SlogP: 4.08689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245865  Sterimol/B1: 3.16765  Sterimol/B2: 3.6174  Sterimol/B3: 3.61828
  Sterimol/B4: 7.8293  Sterimol/L: 19.5227 
 
 Surface and Volume Properties
  Accessible surface: 642.59  Positive charged surface: 364.481  Negative charged surface: 278.109  Volume: 320.375
  Hydrophobic surface: 554.091  Hydrophilic surface: 88.499
 
 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.