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PUBCHEM-ZINC04521419

 MMsINC code: MMs03127786
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C1NCCCCC1N(C)C
InChI:   InChI=1/C8H16N2O/c1-10(2)7-5-3-4-6-9-8(7)11/h7H,3-6H2,1-2H3,(H,9,11)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.41515  SlogP: 0.2167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.440658  Sterimol/B1: 2.63386  Sterimol/B2: 2.77994  Sterimol/B3: 4.53881
  Sterimol/B4: 4.89389  Sterimol/L: 8.5772 
 
 Surface and Volume Properties
  Accessible surface: 335.456  Positive charged surface: 277.703  Negative charged surface: 57.7529  Volume: 163.125
  Hydrophobic surface: 272.857  Hydrophilic surface: 62.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03127787
PUBCHEM-ZINC04521419