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PUBCHEM-ZINC06761279

 MMsINC code: MMs03854590
Type: Neutral
Formula: C16H28N2
SMILES:   N(/N=C(\CCC=C(C)C)/C)=C(/CCC=C(C)C)\C
InChI:   InChI=1/C16H28N2/c1-13(2)9-7-11-15(5)17-18-16(6)12-8-10-14(3)4/h9-10H,7-8,11-12H2,1-6H3/b17-15-,18-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -3.66496  SlogP: 5.316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115953  Sterimol/B1: 2.14991  Sterimol/B2: 4.65973  Sterimol/B3: 5.50239
  Sterimol/B4: 6.43425  Sterimol/L: 14.765 
 
 Surface and Volume Properties
  Accessible surface: 597.733  Positive charged surface: 416.978  Negative charged surface: 180.755  Volume: 299.25
  Hydrophobic surface: 554.32  Hydrophilic surface: 43.413
 
 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.