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PUBCHEM-ZINC05113513

 MMsINC code: MMs03201763
Type: Ionized
Formula: C12H26N6+2
SMILES:   [NH2+](CCC#N)CCNCC[NH2+]CCNCCC#N
InChI:   InChI=1/C12H24N6/c13-3-1-5-15-7-9-17-11-12-18-10-8-16-6-2-4-14/h15-18H,1-2,5-12H2/p+2

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Potential Energy
Epot(MMFF94)=54.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.382 g/mol  logS: 0.8719  SlogP: -2.88023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157766  Sterimol/B1: 2.47128  Sterimol/B2: 2.57941  Sterimol/B3: 3.18133
  Sterimol/B4: 3.55323  Sterimol/L: 24.2691 
 
 Surface and Volume Properties
  Accessible surface: 613.538  Positive charged surface: 504.916  Negative charged surface: 108.622  Volume: 285.375
  Hydrophobic surface: 340.937  Hydrophilic surface: 272.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03201762
PUBCHEM-ZINC05113513