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PUBCHEM-ZINC06007722

 MMsINC code: MMs03486015
Type: Ionized
Formula: C16H31N2O+
SMILES:   O=C(NC1CCCCCC1)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C16H30N2O/c1-13-9-14(2)11-18(10-13)12-16(19)17-15-7-5-3-4-6-8-15/h13-15H,3-12H2,1-2H3,(H,17,19)/p+1/t13-,14+

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Potential Energy
Epot(MMFF94)=36.4051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.437 g/mol  logS: -2.78066  SlogP: 1.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498832  Sterimol/B1: 2.0942  Sterimol/B2: 2.6726  Sterimol/B3: 3.83473
  Sterimol/B4: 6.94381  Sterimol/L: 16.5381 
 
 Surface and Volume Properties
  Accessible surface: 554.341  Positive charged surface: 458.794  Negative charged surface: 95.5469  Volume: 301.625
  Hydrophobic surface: 463.83  Hydrophilic surface: 90.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03486014
PUBCHEM-ZINC06007722