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NCID-ZINC01692075

 MMsINC code: MMs02323883
Type: Neutral
Formula: C8H20N2O2
SMILES:   OCCNCCCCNCCO
InChI:   InChI=1/C8H20N2O2/c11-7-5-9-3-1-2-4-10-6-8-12/h9-12H,1-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.26 g/mol  logS: 0.87712  SlogP: -1.0696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353958  Sterimol/B1: 2.37502  Sterimol/B2: 2.43968  Sterimol/B3: 3.00024
  Sterimol/B4: 3.22999  Sterimol/L: 15.7708 
 
 Surface and Volume Properties
  Accessible surface: 450.117  Positive charged surface: 395.717  Negative charged surface: 54.3996  Volume: 193
  Hydrophobic surface: 310.326  Hydrophilic surface: 139.791
 
 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


MMs02323884
NCID-ZINC01692075