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IBS-ZINC01878111

 MMsINC code: MMs01779579
Type: Neutral
Formula: C13H28N3O2+
SMILES:   O=C(NCCCCCCCC[N+](C)(C)C)\C=N\O
InChI:   InChI=1/C13H27N3O2/c1-16(2,3)11-9-7-5-4-6-8-10-14-13(17)12-15-18/h12H,4-11H2,1-3H3,(H-,14,17,18)/p+1

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Potential Energy
Epot(MMFF94)=61.2316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.386 g/mol  logS: -1.21591  SlogP: 1.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247993  Sterimol/B1: 2.37488  Sterimol/B2: 2.58177  Sterimol/B3: 3.87639
  Sterimol/B4: 4.77425  Sterimol/L: 21.6191 
 
 Surface and Volume Properties
  Accessible surface: 576.604  Positive charged surface: 482.73  Negative charged surface: 93.8738  Volume: 281.875
  Hydrophobic surface: 363.431  Hydrophilic surface: 213.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.