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CHEMDIV-ZINC04122091

 MMsINC code: MMs00928050
Type: Neutral
Formula: C22H17FN2O
SMILES:   Fc1cc(ccc1)C1=Nc2c(N=C(C1)c1ccc(cc1O)C)cccc2
InChI:   InChI=1/C22H17FN2O/c1-14-9-10-17(22(26)11-14)21-13-20(15-5-4-6-16(23)12-15)24-18-7-2-3-8-19(18)25-21/h2-12,26H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.389 g/mol  logS: -6.26967  SlogP: 5.48502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771009  Sterimol/B1: 3.03582  Sterimol/B2: 3.77622  Sterimol/B3: 5.4241
  Sterimol/B4: 8.30451  Sterimol/L: 14.9462 
 
 Surface and Volume Properties
  Accessible surface: 592.081  Positive charged surface: 322.157  Negative charged surface: 269.925  Volume: 331
  Hydrophobic surface: 544.337  Hydrophilic surface: 47.744
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.