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OAKWOOD-ZINC04240226

 MMsINC code: MMs02548184
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C1N(CCCCC1N)CC
InChI:   InChI=1/C8H16N2O/c1-2-10-6-4-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.42984  SlogP: 0.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248015  Sterimol/B1: 2.25272  Sterimol/B2: 3.71752  Sterimol/B3: 4.22001
  Sterimol/B4: 4.71307  Sterimol/L: 9.74511 
 
 Surface and Volume Properties
  Accessible surface: 343.627  Positive charged surface: 268.834  Negative charged surface: 74.7929  Volume: 165
  Hydrophobic surface: 237.931  Hydrophilic surface: 105.696
 
 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


MMs02548185
OAKWOOD-ZINC04240226