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IBS-ZINC04728940

 MMsINC code: MMs01889770
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(N)C1CCN(CC1)CC
InChI:   InChI=1/C8H16N2O/c1-2-10-5-3-7(4-6-10)8(9)11/h7H,2-6H2,1H3,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.95873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.40306  SlogP: 0.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970181  Sterimol/B1: 2.56649  Sterimol/B2: 2.60635  Sterimol/B3: 3.42442
  Sterimol/B4: 4.65822  Sterimol/L: 11.9793 
 
 Surface and Volume Properties
  Accessible surface: 358.765  Positive charged surface: 285.551  Negative charged surface: 73.2146  Volume: 165
  Hydrophobic surface: 236.079  Hydrophilic surface: 122.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01889771
IBS-ZINC04728940