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PUBCHEM-ZINC05851990

 MMsINC code: MMs03417338
Type: Ionized
Formula: C11H23N2+
SMILES:   [NH+]1(CC2C(CCCC2)C1CN)CC
InChI:   InChI=1/C11H22N2/c1-2-13-8-9-5-3-4-6-10(9)11(13)7-12/h9-11H,2-8,12H2,1H3/p+1/t9-,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=34.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.319 g/mol  logS: -1.36693  SlogP: 0.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162552  Sterimol/B1: 2.31053  Sterimol/B2: 2.404  Sterimol/B3: 3.88237
  Sterimol/B4: 6.43262  Sterimol/L: 11.1822 
 
 Surface and Volume Properties
  Accessible surface: 407.518  Positive charged surface: 348.546  Negative charged surface: 58.9712  Volume: 212.75
  Hydrophobic surface: 316.386  Hydrophilic surface: 91.132
 
 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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Parent related molecule:


MMs03417337
PUBCHEM-ZINC05851990