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CHEMBRIDGE-ZINC01196076

 MMsINC code: MMs00685633
Type: Neutral
Formula: C23H18FN3O2
SMILES:   Fc1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C23H18FN3O2/c1-29-20-13-11-18(12-14-20)25-23(28)21-15-27(19-5-3-2-4-6-19)26-22(21)16-7-9-17(24)10-8-16/h2-15H,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.131 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: 0.0192102  Sterimol/B1: 2.54886  Sterimol/B2: 3.39448  Sterimol/B3: 4.88142
  Sterimol/B4: 8.84141  Sterimol/L: 19.0302 
 
 Surface and Volume Properties
  Accessible surface: 669.072  Positive charged surface: 370.148  Negative charged surface: 298.923  Volume: 366
  Hydrophobic surface: 605.486  Hydrophilic surface: 63.586
 
 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.