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NCID-ZINC01670583

 MMsINC code: MMs02306592
Type: Neutral
Formula: C6H16N2O2
SMILES:   OCCN(N(C)C)CCO
InChI:   InChI=1/C6H16N2O2/c1-7(2)8(3-5-9)4-6-10/h9-10H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 1.38072  SlogP: -1.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278303  Sterimol/B1: 2.21218  Sterimol/B2: 2.51281  Sterimol/B3: 4.28665
  Sterimol/B4: 6.56598  Sterimol/L: 9.25261 
 
 Surface and Volume Properties
  Accessible surface: 350.217  Positive charged surface: 335.202  Negative charged surface: 15.015  Volume: 157.625
  Hydrophobic surface: 268.867  Hydrophilic surface: 81.35
 
 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: no related molecules available.