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PUBCHEM-ZINC03870097

 MMsINC code: MMs03079229
Type: Neutral
Formula: C12H28N4O
SMILES:   O=C(NCCCNCCCCNCCCN)C
InChI:   InChI=1/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=-11.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.383 g/mol  logS: 0.19721  SlogP: -0.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123471  Sterimol/B1: 2.22259  Sterimol/B2: 2.44766  Sterimol/B3: 2.69857
  Sterimol/B4: 3.80511  Sterimol/L: 22.9319 
 
 Surface and Volume Properties
  Accessible surface: 593.384  Positive charged surface: 496.522  Negative charged surface: 96.8623  Volume: 278.375
  Hydrophobic surface: 432.228  Hydrophilic surface: 161.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03079230
PUBCHEM-ZINC03870097