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PUBCHEM-ZINC05113405

 MMsINC code: MMs03201665
Type: Neutral
Formula: C8H20N2O3
SMILES:   OCCN(CCNCCO)CCO
InChI:   InChI=1/C8H20N2O3/c11-6-2-9-1-3-10(4-7-12)5-8-13/h9,11-13H,1-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.259 g/mol  logS: 1.35225  SlogP: -2.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893547  Sterimol/B1: 2.90643  Sterimol/B2: 3.56313  Sterimol/B3: 4.33998
  Sterimol/B4: 4.49723  Sterimol/L: 13.1872 
 
 Surface and Volume Properties
  Accessible surface: 443.19  Positive charged surface: 397.738  Negative charged surface: 45.452  Volume: 198.25
  Hydrophobic surface: 286.239  Hydrophilic surface: 156.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03201666
PUBCHEM-ZINC05113405