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CHEMBRIDGE-ZINC00454778

 MMsINC code: MMs00620246
Type: Neutral
Formula: C13H19N2O3+
SMILES:   o1c(ccc1N1CCOCC1)C=[N+]1CCOCC1
InChI:   InChI=1/C13H19N2O3/c1-2-13(15-5-9-17-10-6-15)18-12(1)11-14-3-7-16-8-4-14/h1-2,11H,3-10H2/q+1

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Potential Energy
Epot(MMFF94)=115.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.306 g/mol  logS: -1.92858  SlogP: 0.5778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542421  Sterimol/B1: 2.479  Sterimol/B2: 2.65141  Sterimol/B3: 3.94622
  Sterimol/B4: 7.25661  Sterimol/L: 14.399 
 
 Surface and Volume Properties
  Accessible surface: 467.84  Positive charged surface: 401.446  Negative charged surface: 66.3942  Volume: 244.375
  Hydrophobic surface: 410.64  Hydrophilic surface: 57.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.