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PUBCHEM-ZINC02582058

 MMsINC code: MMs02904139
Type: Neutral
Formula: C7H18N2O
SMILES:   O(CCCN)CCN(C)C
InChI:   InChI=1/C7H18N2O/c1-9(2)5-7-10-6-3-4-8/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.234 g/mol  logS: 0.4758  SlogP: -0.0866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951886  Sterimol/B1: 2.31034  Sterimol/B2: 2.97644  Sterimol/B3: 3.76158
  Sterimol/B4: 4.69543  Sterimol/L: 13.1079 
 
 Surface and Volume Properties
  Accessible surface: 399.013  Positive charged surface: 372.703  Negative charged surface: 26.3092  Volume: 169.625
  Hydrophobic surface: 325.154  Hydrophilic surface: 73.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02904140
PUBCHEM-ZINC02582058