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PUBCHEM-ZINC05721652

 MMsINC code: MMs03359247
Type: Neutral
Formula: C16H33N2O+
SMILES:   O=C(N(C(CCC=C(C)C)C)CCC[N+](C)(C)C)C
InChI:   InChI=1/C16H33N2O/c1-14(2)10-8-11-15(3)17(16(4)19)12-9-13-18(5,6)7/h10,15H,8-9,11-13H2,1-7H3/q+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=76.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.453 g/mol  logS: -1.82859  SlogP: 3.0661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863214  Sterimol/B1: 2.40079  Sterimol/B2: 4.85724  Sterimol/B3: 5.18206
  Sterimol/B4: 5.70565  Sterimol/L: 16.4019 
 
 Surface and Volume Properties
  Accessible surface: 563.467  Positive charged surface: 446.866  Negative charged surface: 116.601  Volume: 314
  Hydrophobic surface: 451.112  Hydrophilic surface: 112.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: no related molecules available.