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PUBCHEM-ZINC05430730

 MMsINC code: MMs03267771
Type: Neutral
Formula: C14H27N
SMILES:   N(CCC)(CCC)C\C=C\CCCC=C
InChI:   InChI=1/C14H27N/c1-4-7-8-9-10-11-14-15(12-5-2)13-6-3/h4,10-11H,1,5-9,12-14H2,2-3H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.377 g/mol  logS: -3.0813  SlogP: 4.0209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440628  Sterimol/B1: 2.69762  Sterimol/B2: 3.06546  Sterimol/B3: 3.09701
  Sterimol/B4: 7.23789  Sterimol/L: 16.5582 
 
 Surface and Volume Properties
  Accessible surface: 537.471  Positive charged surface: 399.201  Negative charged surface: 138.27  Volume: 264.375
  Hydrophobic surface: 419.022  Hydrophilic surface: 118.449
 
 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


MMs03267772
PUBCHEM-ZINC05430730