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PUBCHEM-ZINC05957694

 MMsINC code: MMs03460423
Type: Neutral
Formula: C7H18N2O
SMILES:   OCCNCCCN(C)C
InChI:   InChI=1/C7H18N2O/c1-9(2)6-3-4-8-5-7-10/h8,10H,3-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.234 g/mol  logS: 0.7454  SlogP: -0.48  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05848  Sterimol/B1: 2.07204  Sterimol/B2: 2.7303  Sterimol/B3: 3.37109
  Sterimol/B4: 4.47046  Sterimol/L: 13.23 
 
 Surface and Volume Properties
  Accessible surface: 391.004  Positive charged surface: 362.808  Negative charged surface: 28.1961  Volume: 169
  Hydrophobic surface: 318.311  Hydrophilic surface: 72.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03460424
PUBCHEM-ZINC05957694