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PUBCHEM-ZINC05380552

 MMsINC code: MMs03252589
Type: Neutral
Formula: C23H19N3
SMILES:   n1nn(c2c1cccc2)C(Cc1ccccc1)(Cc1ccccc1)C#C
InChI:   InChI=1/C23H19N3/c1-2-23(17-19-11-5-3-6-12-19,18-20-13-7-4-8-14-20)26-22-16-10-9-15-21(22)24-25-26/h1,3-16H,17-18H2

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Potential Energy
Epot(MMFF94)=108.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.426 g/mol  logS: -5.62806  SlogP: 4.55665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211869  Sterimol/B1: 2.52528  Sterimol/B2: 5.28584  Sterimol/B3: 5.93713
  Sterimol/B4: 6.91735  Sterimol/L: 14.4809 
 
 Surface and Volume Properties
  Accessible surface: 567.604  Positive charged surface: 302.637  Negative charged surface: 264.967  Volume: 344.625
  Hydrophobic surface: 530.935  Hydrophilic surface: 36.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.