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PUBCHEM-ZINC05768201

 MMsINC code: MMs03380740
Type: Neutral
Formula: C8H18N2O
SMILES:   O=C(NCCCN(C)C)CC
InChI:   InChI=1/C8H18N2O/c1-4-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.22892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.0719  SlogP: 0.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389019  Sterimol/B1: 2.71732  Sterimol/B2: 2.94049  Sterimol/B3: 3.07345
  Sterimol/B4: 3.66019  Sterimol/L: 14.5175 
 
 Surface and Volume Properties
  Accessible surface: 408.792  Positive charged surface: 352.279  Negative charged surface: 56.5126  Volume: 178.625
  Hydrophobic surface: 334.702  Hydrophilic surface: 74.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03380741
PUBCHEM-ZINC05768201