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ASINEX-ZINC01586448

 MMsINC code: MMs00255370
Type: Neutral
Formula: C7H18N2O2
SMILES:   OCCN(CCCN)CCO
InChI:   InChI=1/C7H18N2O2/c8-2-1-3-9(4-6-10)5-7-11/h10-11H,1-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.233 g/mol  logS: 1.02352  SlogP: -1.3782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140041  Sterimol/B1: 3.01046  Sterimol/B2: 3.45914  Sterimol/B3: 4.26374
  Sterimol/B4: 4.58043  Sterimol/L: 11.7257 
 
 Surface and Volume Properties
  Accessible surface: 388.028  Positive charged surface: 347.755  Negative charged surface: 40.2727  Volume: 173.375
  Hydrophobic surface: 232.983  Hydrophilic surface: 155.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00255371
ASINEX-ZINC01586448