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PUBCHEM-ZINC05551902

 MMsINC code: MMs03304934
Type: Neutral
Formula: C14H27N
SMILES:   N(CCCC)(CCCC)C1CCCC=C1
InChI:   InChI=1/C14H27N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h8,10,14H,3-7,9,11-13H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=41.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.377 g/mol  logS: -2.8304  SlogP: 3.9973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119252  Sterimol/B1: 3.00402  Sterimol/B2: 3.69091  Sterimol/B3: 3.86833
  Sterimol/B4: 5.97197  Sterimol/L: 14.3196 
 
 Surface and Volume Properties
  Accessible surface: 485.947  Positive charged surface: 382.309  Negative charged surface: 103.638  Volume: 251.5
  Hydrophobic surface: 420.112  Hydrophilic surface: 65.835
 
 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


MMs03304935
PUBCHEM-ZINC05551902