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NCID-ZINC05179423

 MMsINC code: MMs02445853
Type: Neutral
Formula: C13H26N2+2
SMILES:   [NH+](CC1C2CC(C=C2)C1C[NH+](C)C)(C)C
InChI:   InChI=1/C13H24N2/c1-14(2)8-12-10-5-6-11(7-10)13(12)9-15(3)4/h5-6,10-13H,7-9H2,1-4H3/p+2/t10-,11+,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=70.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -0.32188  SlogP: -1.2863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187773  Sterimol/B1: 2.14764  Sterimol/B2: 2.88301  Sterimol/B3: 5.0512
  Sterimol/B4: 5.68643  Sterimol/L: 13.2414 
 
 Surface and Volume Properties
  Accessible surface: 465.224  Positive charged surface: 428.602  Negative charged surface: 36.6227  Volume: 249.75
  Hydrophobic surface: 341.224  Hydrophilic surface: 124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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


MMs02445854
NCID-ZINC05179423