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NCID-ZINC01632849

 MMsINC code: MMs02277284
Type: Neutral
Formula: C18H13N
SMILES:   N#CCc1ccccc1-c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H13N/c19-13-12-15-7-2-4-10-17(15)18-11-5-8-14-6-1-3-9-16(14)18/h1-11H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.309 g/mol  logS: -6.10154  SlogP: 4.57285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241854  Sterimol/B1: 2.93736  Sterimol/B2: 3.17453  Sterimol/B3: 6.29453
  Sterimol/B4: 6.96967  Sterimol/L: 12.5077 
 
 Surface and Volume Properties
  Accessible surface: 466.267  Positive charged surface: 244.958  Negative charged surface: 213.231  Volume: 252.25
  Hydrophobic surface: 397.925  Hydrophilic surface: 68.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.