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PUBCHEM-ZINC05113513

 MMsINC code: MMs03201762
Type: Neutral
Formula: C12H24N6
SMILES:   N(CCC#N)CCNCCNCCNCCC#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

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Potential Energy
Epot(MMFF94)=21.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.366 g/mol  logS: 0.82312  SlogP: -0.827832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132978  Sterimol/B1: 2.33029  Sterimol/B2: 2.48931  Sterimol/B3: 2.78932
  Sterimol/B4: 3.36678  Sterimol/L: 24.0816 
 
 Surface and Volume Properties
  Accessible surface: 602.99  Positive charged surface: 486.903  Negative charged surface: 116.087  Volume: 281.375
  Hydrophobic surface: 369.083  Hydrophilic surface: 233.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs03201763
PUBCHEM-ZINC05113513