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CHEMBRIDGE-ZINC01162455

 MMsINC code: MMs00676451
Type: Neutral
Formula: C22H17FN2O2
SMILES:   Fc1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1cc(O)c(OC)cc1
InChI:   InChI=1/C22H17FN2O2/c1-27-19-12-9-16(13-18(19)26)22-24-20(14-5-3-2-4-6-14)21(25-22)15-7-10-17(23)11-8-15/h2-13,26H,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.388 g/mol  logS: -7.44853  SlogP: 5.264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305854  Sterimol/B1: 3.14962  Sterimol/B2: 3.25338  Sterimol/B3: 5.18587
  Sterimol/B4: 6.76107  Sterimol/L: 17.0682 
 
 Surface and Volume Properties
  Accessible surface: 619.279  Positive charged surface: 378.189  Negative charged surface: 241.09  Volume: 340.625
  Hydrophobic surface: 542.343  Hydrophilic surface: 76.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.