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PUBCHEM-ZINC06068079

 MMsINC code: MMs03521035
Type: Ionized
Formula: C12H28N2+2
SMILES:   [N+](CCCCCC[NH2+]CC=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/p+1

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Potential Energy
Epot(MMFF94)=20.7729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -0.40391  SlogP: 1.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446856  Sterimol/B1: 2.21708  Sterimol/B2: 2.81143  Sterimol/B3: 3.92783
  Sterimol/B4: 4.91728  Sterimol/L: 18.0624 
 
 Surface and Volume Properties
  Accessible surface: 519.656  Positive charged surface: 460.511  Negative charged surface: 59.145  Volume: 252.625
  Hydrophobic surface: 383.075  Hydrophilic surface: 136.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03521034
PUBCHEM-ZINC06068079