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CHEMBRIDGE-ZINC05028038

 MMsINC code: MMs00829001
Type: Tautomer
Formula: C23H17N3
SMILES:   [nH]1c2c(nc1/C(=C/c1ccc(cc1)-c1ccccc1)/C#N)cc(cc2)C
InChI:   InChI=1/C23H17N3/c1-16-7-12-21-22(13-16)26-23(25-21)20(15-24)14-17-8-10-19(11-9-17)18-5-3-2-4-6-18/h2-14H,1H3,(H,25,26)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.41 g/mol  logS: -7.17094  SlogP: 5.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681896  Sterimol/B1: 2.23858  Sterimol/B2: 2.54416  Sterimol/B3: 4.04047
  Sterimol/B4: 10.766  Sterimol/L: 14.8471 
 
 Surface and Volume Properties
  Accessible surface: 599.65  Positive charged surface: 313.097  Negative charged surface: 278.476  Volume: 337.25
  Hydrophobic surface: 502.749  Hydrophilic surface: 96.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00829000
CHEMBRIDGE-ZINC05028038