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PUBCHEM-ZINC05822010

 MMsINC code: MMs03401046
Type: Neutral
Formula: C8H18N2O
SMILES:   O=C(N)CNC(CCCC)C
InChI:   InChI=1/C8H18N2O/c1-3-4-5-7(2)10-6-8(9)11/h7,10H,3-6H2,1-2H3,(H2,9,11)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -1.52267  SlogP: 0.64  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789475  Sterimol/B1: 2.30925  Sterimol/B2: 2.59723  Sterimol/B3: 3.47083
  Sterimol/B4: 6.38252  Sterimol/L: 12.4798 
 
 Surface and Volume Properties
  Accessible surface: 400.566  Positive charged surface: 300.424  Negative charged surface: 100.142  Volume: 177.5
  Hydrophobic surface: 236.801  Hydrophilic surface: 163.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03401047
PUBCHEM-ZINC05822010