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NCID-ZINC01691383

 MMsINC code: MMs02323474
Type: Neutral
Formula: C12H28N2+2
SMILES:   [NH+](CC)(CC)C\C=C\C[NH+](CC)CC
InChI:   InChI=1/C12H26N2/c1-5-13(6-2)11-9-10-12-14(7-3)8-4/h9-10H,5-8,11-12H2,1-4H3/p+2/b10-9+

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Potential Energy
Epot(MMFF94)=16.6228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -1.1522  SlogP: -0.608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724676  Sterimol/B1: 2.46155  Sterimol/B2: 2.62593  Sterimol/B3: 3.9599
  Sterimol/B4: 6.00732  Sterimol/L: 14.9214 
 
 Surface and Volume Properties
  Accessible surface: 494.127  Positive charged surface: 402.382  Negative charged surface: 91.7454  Volume: 254.875
  Hydrophobic surface: 364.495  Hydrophilic surface: 129.632
 
 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


MMs02323475
NCID-ZINC01691383