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ASINEX-ZINC04838259

 MMsINC code: MMs00376609
Type: Tautomer
Formula: C20H17N3
SMILES:   n1c(-c2ccccc2)c(CC)c(-c2ccccc2)c(C#N)c1N
InChI:   InChI=1/C20H17N3/c1-2-16-18(14-9-5-3-6-10-14)17(13-21)20(22)23-19(16)15-11-7-4-8-12-15/h3-12H,2H2,1H3,(H2,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.377 g/mol  logS: -6.00706  SlogP: 4.43185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118015  Sterimol/B1: 2.20815  Sterimol/B2: 2.55317  Sterimol/B3: 4.72452
  Sterimol/B4: 8.15718  Sterimol/L: 14.6229 
 
 Surface and Volume Properties
  Accessible surface: 539.675  Positive charged surface: 311.097  Negative charged surface: 225.684  Volume: 304
  Hydrophobic surface: 385.874  Hydrophilic surface: 153.801
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00376608
ASINEX-ZINC04838259