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PUBCHEM-ZINC05957509

 MMsINC code: MMs03460354
Type: Ionized
Formula: C20H42N+
SMILES:   [NH+](CCCCCCCCCCCCCCCCC=C)(C)C
InChI:   InChI=1/C20H41N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4H,1,5-20H2,2-3H3/p+1

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Potential Energy
Epot(MMFF94)=10.1181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.563 g/mol  logS: -7.36872  SlogP: 5.1684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109942  Sterimol/B1: 2.2082  Sterimol/B2: 2.5343  Sterimol/B3: 3.48073
  Sterimol/B4: 4.48041  Sterimol/L: 28.2664 
 
 Surface and Volume Properties
  Accessible surface: 737.269  Positive charged surface: 646.992  Negative charged surface: 90.2778  Volume: 378.5
  Hydrophobic surface: 632.15  Hydrophilic surface: 105.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03460353
PUBCHEM-ZINC05957509