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NCID-ZINC00394695

 MMsINC code: MMs02215290
Type: Neutral
Formula: C14H16N2
SMILES:   N#CCc1c(C)c(C)c(CC#N)c(C)c1C
InChI:   InChI=1/C14H16N2/c1-9-10(2)14(6-8-16)12(4)11(3)13(9)5-7-15/h5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.296 g/mol  logS: -4.10536  SlogP: 3.05239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122778  Sterimol/B1: 2.24371  Sterimol/B2: 3.60963  Sterimol/B3: 4.01881
  Sterimol/B4: 7.25087  Sterimol/L: 12.0587 
 
 Surface and Volume Properties
  Accessible surface: 432.854  Positive charged surface: 241.136  Negative charged surface: 191.718  Volume: 230.375
  Hydrophobic surface: 293.359  Hydrophilic surface: 139.495
 
 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.