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PUBCHEM-ZINC05134221

 MMsINC code: MMs03209165
Type: Neutral
Formula: C8H18N2O2
SMILES:   O1CCNCCNCCOCC1
InChI:   InChI=1/C8H18N2O2/c1-2-10-4-6-12-8-7-11-5-3-9-1/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: 0.44146  SlogP: -0.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213554  Sterimol/B1: 2.46852  Sterimol/B2: 3.26728  Sterimol/B3: 3.62865
  Sterimol/B4: 5.77035  Sterimol/L: 9.44434 
 
 Surface and Volume Properties
  Accessible surface: 357.259  Positive charged surface: 320.332  Negative charged surface: 36.9268  Volume: 181.875
  Hydrophobic surface: 306.988  Hydrophilic surface: 50.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03209166
PUBCHEM-ZINC05134221