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NCID-ZINC01560300

 MMsINC code: MMs02222769
Type: Neutral
Formula: C20H10N2
SMILES:   N#CC(=Cc1c2c3c4c(cc2)cccc4ccc3cc1)C#N
InChI:   InChI=1/C20H10N2/c21-11-13(12-22)10-17-7-6-16-5-4-14-2-1-3-15-8-9-18(17)20(16)19(14)15/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.314 g/mol  logS: -7.71373  SlogP: 5.01457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169674  Sterimol/B1: 2.63958  Sterimol/B2: 3.3675  Sterimol/B3: 3.76864
  Sterimol/B4: 6.45341  Sterimol/L: 15.2415 
 
 Surface and Volume Properties
  Accessible surface: 491.627  Positive charged surface: 217.244  Negative charged surface: 242.588  Volume: 272.375
  Hydrophobic surface: 350.012  Hydrophilic surface: 141.615
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.