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NCID-ZINC05179770

 MMsINC code: MMs02446161
Type: Neutral
Formula: C12H25N2O+
SMILES:   O=C1NCC([N+](C)(C)C)CCCCCC1
InChI:   InChI=1/C12H24N2O/c1-14(2,3)11-8-6-4-5-7-9-12(15)13-10-11/h11H,4-10H2,1-3H3/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=98.7858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.345 g/mol  logS: -1.19713  SlogP: 1.5316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147037  Sterimol/B1: 2.77364  Sterimol/B2: 2.93298  Sterimol/B3: 3.83489
  Sterimol/B4: 5.1118  Sterimol/L: 12.2291 
 
 Surface and Volume Properties
  Accessible surface: 415.58  Positive charged surface: 356.793  Negative charged surface: 58.7872  Volume: 234.375
  Hydrophobic surface: 322.555  Hydrophilic surface: 93.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.