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ASINEX-ZINC00787996

 MMsINC code: MMs00164292
Type: Tautomer
Formula: C23H20N4
SMILES:   n12c(nc3c1cccc3)C(=C1C(CCC1)=C2Nc1cc(ccc1C)C)C#N
InChI:   InChI=1/C23H20N4/c1-14-10-11-15(2)20(12-14)26-22-17-7-5-6-16(17)18(13-24)23-25-19-8-3-4-9-21(19)27(22)23/h3-4,8-12,26H,5-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.441 g/mol  logS: -6.15864  SlogP: 5.40852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271551  Sterimol/B1: 2.26842  Sterimol/B2: 5.03439  Sterimol/B3: 6.87652
  Sterimol/B4: 7.40012  Sterimol/L: 12.5414 
 
 Surface and Volume Properties
  Accessible surface: 586.555  Positive charged surface: 355.743  Negative charged surface: 230.812  Volume: 351.75
  Hydrophobic surface: 490.287  Hydrophilic surface: 96.268
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00164291
ASINEX-ZINC00787996