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PUBCHEM-ZINC05555420

 MMsINC code: MMs03305747
Type: Neutral
Formula: C22H18N4O2
SMILES:   O=C(\C=C\Nc1ccc(N\C=C\C(=O)c2cccnc2)cc1)c1cccnc1
InChI:   InChI=1/C22H18N4O2/c27-21(17-3-1-11-23-15-17)9-13-25-19-5-7-20(8-6-19)26-14-10-22(28)18-4-2-12-24-16-18/h1-16,25-26H/b13-9+,14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -3.20516  SlogP: 4.0936  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.19307e-07  Sterimol/B1: 2.10277  Sterimol/B2: 2.10376  Sterimol/B3: 2.48796
  Sterimol/B4: 7.17988  Sterimol/L: 24.5838 
 
 Surface and Volume Properties
  Accessible surface: 671.945  Positive charged surface: 391.363  Negative charged surface: 280.583  Volume: 357.5
  Hydrophobic surface: 536.655  Hydrophilic surface: 135.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03305748
PUBCHEM-ZINC05555420