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ASINEX-ZINC06667699

 MMsINC code: MMs00441929
Type: Neutral
Formula: C8H18N2O
SMILES:   OC1CCN(CC1)CCCN
InChI:   InChI=1/C8H18N2O/c9-4-1-5-10-6-2-8(11)3-7-10/h8,11H,1-7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.35213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: 0.2686  SlogP: -0.2081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077422  Sterimol/B1: 2.55807  Sterimol/B2: 2.79419  Sterimol/B3: 3.58398
  Sterimol/B4: 4.78083  Sterimol/L: 12.8099 
 
 Surface and Volume Properties
  Accessible surface: 380.081  Positive charged surface: 328.071  Negative charged surface: 52.0097  Volume: 173.125
  Hydrophobic surface: 261.956  Hydrophilic surface: 118.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00441930
ASINEX-ZINC06667699