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PUBCHEM-ZINC01841375

 MMsINC code: MMs02821726
Type: Neutral
Formula: C7H18N2O
SMILES:   OCCN(CCN(C)C)C
InChI:   InChI=1/C7H18N2O/c1-8(2)4-5-9(3)6-7-10/h10H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.234 g/mol  logS: 0.81622  SlogP: -0.5279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166168  Sterimol/B1: 2.13728  Sterimol/B2: 3.63681  Sterimol/B3: 4.04797
  Sterimol/B4: 4.24413  Sterimol/L: 11.0108 
 
 Surface and Volume Properties
  Accessible surface: 375.935  Positive charged surface: 354.482  Negative charged surface: 21.4527  Volume: 168.25
  Hydrophobic surface: 320.873  Hydrophilic surface: 55.062
 
 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


MMs02821727
PUBCHEM-ZINC01841375