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PUBCHEM-ZINC05957924

 MMsINC code: MMs03460720
Type: Neutral
Formula: C9H22N2O2
SMILES:   O(CCN(C)C)COCCN(C)C
InChI:   InChI=1/C9H22N2O2/c1-10(2)5-7-12-9-13-8-6-11(3)4/h5-9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.287 g/mol  logS: 0.6229  SlogP: 0.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150079  Sterimol/B1: 2.29779  Sterimol/B2: 2.63371  Sterimol/B3: 3.77857
  Sterimol/B4: 6.57555  Sterimol/L: 11.4681 
 
 Surface and Volume Properties
  Accessible surface: 424.568  Positive charged surface: 411.545  Negative charged surface: 13.0235  Volume: 214.875
  Hydrophobic surface: 393.863  Hydrophilic surface: 30.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03460721
PUBCHEM-ZINC05957924