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PUBCHEM-ZINC05651698

 MMsINC code: MMs03337898
Type: Neutral
Formula: C14H27N2O+
SMILES:   O=C(NC1C2CC(C1)CC2)C[N+](CC)(CC)C
InChI:   InChI=1/C14H26N2O/c1-4-16(3,5-2)10-14(17)15-13-9-11-6-7-12(13)8-11/h11-13H,4-10H2,1-3H3/p+1/t11-,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=104.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.383 g/mol  logS: -1.75591  SlogP: 1.7776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11171  Sterimol/B1: 2.17265  Sterimol/B2: 2.84467  Sterimol/B3: 4.95458
  Sterimol/B4: 5.43308  Sterimol/L: 13.7687 
 
 Surface and Volume Properties
  Accessible surface: 485.427  Positive charged surface: 389.294  Negative charged surface: 96.1328  Volume: 261.125
  Hydrophobic surface: 393.659  Hydrophilic surface: 91.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.