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CHEMBRIDGE-ZINC03680925

 MMsINC code: MMs00754118
Type: Neutral
Formula: C17H36N2+2
SMILES:   [NH+](CCC=1C(CCCC=1C)(C)C)(CC[NH+](C)C)CC
InChI:   InChI=1/C17H34N2/c1-7-19(14-13-18(5)6)12-10-16-15(2)9-8-11-17(16,3)4/h7-14H2,1-6H3/p+2

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Potential Energy
Epot(MMFF94)=79.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.489 g/mol  logS: -2.99294  SlogP: 0.9524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878337  Sterimol/B1: 2.50164  Sterimol/B2: 2.56497  Sterimol/B3: 4.67589
  Sterimol/B4: 8.24858  Sterimol/L: 14.9662 
 
 Surface and Volume Properties
  Accessible surface: 574.922  Positive charged surface: 487.869  Negative charged surface: 87.0528  Volume: 331.25
  Hydrophobic surface: 453.593  Hydrophilic surface: 121.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs00754119
CHEMBRIDGE-ZINC03680925


MMs00754120
CHEMBRIDGE-ZINC03680925