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CHEMBRIDGE-ZINC03259578

 MMsINC code: MMs00752916
Type: Neutral
Formula: C23H18FN3O2
SMILES:   Fc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccccc1OC)-c1ccccc1
InChI:   InChI=1/C23H18FN3O2/c1-29-21-10-6-5-9-20(21)25-23(28)19-15-27(18-7-3-2-4-8-18)26-22(19)16-11-13-17(24)14-12-16/h2-15H,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.414 g/mol  logS: -6.24932  SlogP: 4.9393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341826  Sterimol/B1: 2.286  Sterimol/B2: 2.59404  Sterimol/B3: 4.17523
  Sterimol/B4: 12.0079  Sterimol/L: 16.8721 
 
 Surface and Volume Properties
  Accessible surface: 665.366  Positive charged surface: 369.346  Negative charged surface: 296.02  Volume: 364.125
  Hydrophobic surface: 609.77  Hydrophilic surface: 55.596
 
 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.