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ASINEX-ZINC00045601

 MMsINC code: MMs00063970
Type: Tautomer
Formula: C22H20N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2Nc1ccc(cc1)C
InChI:   InChI=1/C22H20N4/c1-4-17-15(3)18(13-23)22-25-19-7-5-6-8-20(19)26(22)21(17)24-16-11-9-14(2)10-12-16/h5-12,24H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -6.10021  SlogP: 5.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144862  Sterimol/B1: 2.51434  Sterimol/B2: 3.75235  Sterimol/B3: 4.08749
  Sterimol/B4: 9.7585  Sterimol/L: 13.7879 
 
 Surface and Volume Properties
  Accessible surface: 579.063  Positive charged surface: 331.695  Negative charged surface: 247.367  Volume: 341.75
  Hydrophobic surface: 454.741  Hydrophilic surface: 124.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00063969
ASINEX-ZINC00045601