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PUBCHEM-ZINC05762235

 MMsINC code: MMs03375589
Type: Neutral
Formula: C13H19N
SMILES:   N#CC1CC2=C(CC1)CCCC2(C)C
InChI:   InChI=1/C13H19N/c1-13(2)7-3-4-11-6-5-10(9-14)8-12(11)13/h10H,3-8H2,1-2H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -3.27775  SlogP: 3.81678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29309  Sterimol/B1: 2.33385  Sterimol/B2: 2.50944  Sterimol/B3: 5.66346
  Sterimol/B4: 6.18833  Sterimol/L: 10.1709 
 
 Surface and Volume Properties
  Accessible surface: 393.205  Positive charged surface: 277.212  Negative charged surface: 115.994  Volume: 211.625
  Hydrophobic surface: 299.51  Hydrophilic surface: 93.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.