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PUBCHEM-ZINC05957639

 MMsINC code: MMs03460402
Type: Neutral
Formula: C9H22N2O2
SMILES:   OCCN(CCCN(C)C)CCO
InChI:   InChI=1/C9H22N2O2/c1-10(2)4-3-5-11(6-8-12)7-9-13/h12-13H,3-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.287 g/mol  logS: 0.81699  SlogP: -0.7753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103779  Sterimol/B1: 3.0348  Sterimol/B2: 3.30138  Sterimol/B3: 3.59616
  Sterimol/B4: 5.42492  Sterimol/L: 12.0297 
 
 Surface and Volume Properties
  Accessible surface: 445.728  Positive charged surface: 412.855  Negative charged surface: 32.8726  Volume: 210.375
  Hydrophobic surface: 348.086  Hydrophilic surface: 97.642
 
 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


MMs03460403
PUBCHEM-ZINC05957639