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NCID-ZINC01704277

 MMsINC code: MMs02333106
Type: Neutral
Formula: C20H14N2
SMILES:   N#Cc1c(-c2ccccc2C#N)c(c2c(cccc2)c1C)C
InChI:   InChI=1/C20H14N2/c1-13-16-8-5-6-9-17(16)14(2)20(19(13)12-22)18-10-4-3-7-15(18)11-21/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.346 g/mol  logS: -7.33884  SlogP: 4.86701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124032  Sterimol/B1: 2.6179  Sterimol/B2: 3.73092  Sterimol/B3: 5.34039
  Sterimol/B4: 7.43352  Sterimol/L: 14.305 
 
 Surface and Volume Properties
  Accessible surface: 505.666  Positive charged surface: 245.321  Negative charged surface: 250.573  Volume: 290
  Hydrophobic surface: 394.876  Hydrophilic surface: 110.79
 
 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.