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PUBCHEM-ZINC03024826

 MMsINC code: MMs02981811
Type: Neutral
Formula: C22H18N4
SMILES:   n1n(nc2c1cc(\N=C\C=C\c1ccccc1)cc2)-c1ccc(cc1)C
InChI:   InChI=1/C22H18N4/c1-17-9-12-20(13-10-17)26-24-21-14-11-19(16-22(21)25-26)23-15-5-8-18-6-3-2-4-7-18/h2-16H,1H3/b8-5+,23-15+

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Potential Energy
Epot(MMFF94)=97.4808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.414 g/mol  logS: -5.77901  SlogP: 5.14462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116267  Sterimol/B1: 2.59455  Sterimol/B2: 3.32024  Sterimol/B3: 3.44612
  Sterimol/B4: 5.31259  Sterimol/L: 23.0806 
 
 Surface and Volume Properties
  Accessible surface: 655.75  Positive charged surface: 344.905  Negative charged surface: 310.845  Volume: 341.25
  Hydrophobic surface: 587.177  Hydrophilic surface: 68.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.