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PUBCHEM-ZINC06046497

 MMsINC code: MMs03512802
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(N1CCN(CC1)CC)C
InChI:   InChI=1/C8H16N2O/c1-3-9-4-6-10(7-5-9)8(2)11/h3-7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.03842  SlogP: 0.1704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948003  Sterimol/B1: 2.42446  Sterimol/B2: 2.88787  Sterimol/B3: 3.17455
  Sterimol/B4: 4.82062  Sterimol/L: 11.7877 
 
 Surface and Volume Properties
  Accessible surface: 362.192  Positive charged surface: 286.061  Negative charged surface: 76.1311  Volume: 169.625
  Hydrophobic surface: 299.308  Hydrophilic surface: 62.884
 
 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


MMs03512803
PUBCHEM-ZINC06046497