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PUBCHEM-ZINC05807563

 MMsINC code: MMs03393731
Type: Neutral
Formula: C14H27N
SMILES:   N(CC)(CC)C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C14H27N/c1-6-15(7-2)12-11-14(5)10-8-9-13(3)4/h9,11H,6-8,10,12H2,1-5H3/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.377 g/mol  logS: -3.15374  SlogP: 4.0209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152168  Sterimol/B1: 2.14137  Sterimol/B2: 2.79142  Sterimol/B3: 6.48231
  Sterimol/B4: 6.49639  Sterimol/L: 13.3175 
 
 Surface and Volume Properties
  Accessible surface: 513.403  Positive charged surface: 375.265  Negative charged surface: 138.138  Volume: 259.875
  Hydrophobic surface: 444.781  Hydrophilic surface: 68.622
 
 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


MMs03393732
PUBCHEM-ZINC05807563