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PUBCHEM-ZINC05710659

 MMsINC code: MMs03355199
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(N1CCN(CC1)C)CC
InChI:   InChI=1/C8H16N2O/c1-3-8(11)10-6-4-9(2)5-7-10/h3-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: 0.08702  SlogP: 0.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906639  Sterimol/B1: 2.48048  Sterimol/B2: 3.57809  Sterimol/B3: 3.78934
  Sterimol/B4: 3.96839  Sterimol/L: 12.0061 
 
 Surface and Volume Properties
  Accessible surface: 364.164  Positive charged surface: 315.185  Negative charged surface: 48.9785  Volume: 168.125
  Hydrophobic surface: 309.065  Hydrophilic surface: 55.099
 
 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


MMs03355200
PUBCHEM-ZINC05710659