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PUBCHEM-ZINC05248066

 MMsINC code: MMs03227706
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C1N(CCC1)CCN(C)C
InChI:   InChI=1/C8H16N2O/c1-9(2)6-7-10-5-3-4-8(10)11/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: 0.21246  SlogP: 0.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116302  Sterimol/B1: 2.28106  Sterimol/B2: 3.03613  Sterimol/B3: 3.65991
  Sterimol/B4: 4.78118  Sterimol/L: 11.4746 
 
 Surface and Volume Properties
  Accessible surface: 371.544  Positive charged surface: 317.714  Negative charged surface: 53.8304  Volume: 169.5
  Hydrophobic surface: 329.368  Hydrophilic surface: 42.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03227707
PUBCHEM-ZINC05248066