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NCID-ZINC01711478

 MMsINC code: MMs02338511
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-/m1/s1

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Potential Energy
Epot(MMFF94)=313.903 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: 0.28395  Sterimol/B1: 2.41741  Sterimol/B2: 3.45954  Sterimol/B3: 4.59472
  Sterimol/B4: 4.97194  Sterimol/L: 11.0798 
 
 Surface and Volume Properties
  Accessible surface: 391.628  Positive charged surface: 332.879  Negative charged surface: 58.7488  Volume: 224.875
  Hydrophobic surface: 323.415  Hydrophilic surface: 68.213
 
 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.