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NCID-ZINC01682883

 MMsINC code: MMs02316513
Type: Neutral
Formula: C13H26N2+2
SMILES:   [NH+](CCC[NH+]1CC2C(CC=CC2)C1)(C)C
InChI:   InChI=1/C13H24N2/c1-14(2)8-5-9-15-10-12-6-3-4-7-13(12)11-15/h3-4,12-13H,5-11H2,1-2H3/p+2/t12-,13+

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Potential Energy
Epot(MMFF94)=39.5548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -0.25931  SlogP: -0.9981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112964  Sterimol/B1: 2.35929  Sterimol/B2: 3.52783  Sterimol/B3: 4.25208
  Sterimol/B4: 5.75277  Sterimol/L: 13.8269 
 
 Surface and Volume Properties
  Accessible surface: 474.072  Positive charged surface: 430.635  Negative charged surface: 43.4374  Volume: 249.875
  Hydrophobic surface: 362.256  Hydrophilic surface: 111.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02316514
NCID-ZINC01682883