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PUBCHEM-ZINC06068079

 MMsINC code: MMs03521034
Type: Neutral
Formula: C12H27N2+
SMILES:   [N+](CCCCCCNCC=C)(C)(C)C
InChI:   InChI=1/C12H27N2/c1-5-10-13-11-8-6-7-9-12-14(2,3)4/h5,13H,1,6-12H2,2-4H3/q+1

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Potential Energy
Epot(MMFF94)=32.5885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.362 g/mol  logS: -0.4283  SlogP: 2.0286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431454  Sterimol/B1: 2.10017  Sterimol/B2: 2.54744  Sterimol/B3: 4.2758
  Sterimol/B4: 4.48272  Sterimol/L: 17.9734 
 
 Surface and Volume Properties
  Accessible surface: 508.084  Positive charged surface: 434.87  Negative charged surface: 73.2141  Volume: 247.5
  Hydrophobic surface: 371.402  Hydrophilic surface: 136.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs03521035
PUBCHEM-ZINC06068079