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PUBCHEM-ZINC05311155

 MMsINC code: MMs03237242
Type: Neutral
Formula: C13H21N2O+
SMILES:   O(CC)C1[n+]2c(NC(C1)CCC)cccc2
InChI:   InChI=1/C13H20N2O/c1-3-7-11-10-13(16-4-2)15-9-6-5-8-12(15)14-11/h5-6,8-9,11,13H,3-4,7,10H2,1-2H3/p+1/t11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=23.8576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.324 g/mol  logS: -1.84947  SlogP: 2.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523578  Sterimol/B1: 2.79686  Sterimol/B2: 3.12968  Sterimol/B3: 3.85684
  Sterimol/B4: 7.39738  Sterimol/L: 13.7917 
 
 Surface and Volume Properties
  Accessible surface: 478.085  Positive charged surface: 357.181  Negative charged surface: 120.904  Volume: 240.375
  Hydrophobic surface: 395.42  Hydrophilic surface: 82.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.