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PUBCHEM-ZINC02953137

 MMsINC code: MMs02965934
Type: Neutral
Formula: C23H17FN2O3
SMILES:   Fc1ccc(cc1)\C=C\1/N=C(N(C/1=O)c1ccc(O)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C23H17FN2O3/c1-29-20-12-4-16(5-13-20)22-25-21(14-15-2-6-17(24)7-3-15)23(28)26(22)18-8-10-19(27)11-9-18/h2-14,27H,1H3/b21-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.398 g/mol  logS: -6.20248  SlogP: 4.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497399  Sterimol/B1: 3.54705  Sterimol/B2: 3.74258  Sterimol/B3: 4.33208
  Sterimol/B4: 8.15531  Sterimol/L: 18.4069 
 
 Surface and Volume Properties
  Accessible surface: 643.019  Positive charged surface: 383.289  Negative charged surface: 259.73  Volume: 355.625
  Hydrophobic surface: 545.392  Hydrophilic surface: 97.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.