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CHEMBRIDGE-ZINC03682126

 MMsINC code: MMs00754194
Type: Tautomer
Formula: C13H28N2+2
SMILES:   [NH+](CC1CCC=CC1)(CC[NH+](C)C)CC
InChI:   InChI=1/C13H26N2/c1-4-15(11-10-14(2)3)12-13-8-6-5-7-9-13/h5-6,13H,4,7-12H2,1-3H3/p+2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -0.6748  SlogP: -0.608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1043  Sterimol/B1: 2.42077  Sterimol/B2: 3.43489  Sterimol/B3: 3.93687
  Sterimol/B4: 6.7144  Sterimol/L: 15.0761 
 
 Surface and Volume Properties
  Accessible surface: 493.897  Positive charged surface: 425.52  Negative charged surface: 68.3764  Volume: 260.25
  Hydrophobic surface: 368.983  Hydrophilic surface: 124.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00754193
CHEMBRIDGE-ZINC03682126