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ASINEX-ZINC00135268

 MMsINC code: MMs00080967
Type: Tautomer
Formula: C22H18N4
SMILES:   n12c(nc3c1cccc3)C(=C1C(CCC1)=C2NCc1ccccc1)C#N
InChI:   InChI=1/C22H18N4/c23-13-18-16-9-6-10-17(16)21(24-14-15-7-2-1-3-8-15)26-20-12-5-4-11-19(20)25-22(18)26/h1-5,7-8,11-12,24H,6,9-10,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.414 g/mol  logS: -5.46829  SlogP: 4.73578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731994  Sterimol/B1: 3.58102  Sterimol/B2: 3.78716  Sterimol/B3: 6.46818
  Sterimol/B4: 7.39941  Sterimol/L: 16.0402 
 
 Surface and Volume Properties
  Accessible surface: 594.869  Positive charged surface: 333.936  Negative charged surface: 260.933  Volume: 333.25
  Hydrophobic surface: 496.75  Hydrophilic surface: 98.119
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00080966
ASINEX-ZINC00135268