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NCID-ZINC01670759

 MMsINC code: MMs02306780
Type: Ionized
Formula: C12H28N2O+2
SMILES:   OC1C(CCCC1C[NH+](C)C)C[NH+](C)C
InChI:   InChI=1/C12H26N2O/c1-13(2)8-10-6-5-7-11(12(10)15)9-14(3)4/h10-12,15H,5-9H2,1-4H3/p+2/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=37.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.369 g/mol  logS: -0.35526  SlogP: -1.9474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154864  Sterimol/B1: 3.55526  Sterimol/B2: 4.07043  Sterimol/B3: 4.12495
  Sterimol/B4: 4.74334  Sterimol/L: 14.1073 
 
 Surface and Volume Properties
  Accessible surface: 469.688  Positive charged surface: 444.009  Negative charged surface: 25.6791  Volume: 255.125
  Hydrophobic surface: 334.999  Hydrophilic surface: 134.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02306779
NCID-ZINC01670759