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ACROSORGANICS-ZINC01704448

 MMsINC code: MMs00011454
Type: Neutral
Formula: C5H14N2O
SMILES:   OCCNCCCN
InChI:   InChI=1/C5H14N2O/c6-2-1-3-7-4-5-8/h7-8H,1-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.77582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.18 g/mol  logS: 0.95193  SlogP: -1.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634936  Sterimol/B1: 2.33875  Sterimol/B2: 2.62064  Sterimol/B3: 2.68632
  Sterimol/B4: 3.33662  Sterimol/L: 11.8367 
 
 Surface and Volume Properties
  Accessible surface: 337.324  Positive charged surface: 295.575  Negative charged surface: 41.7492  Volume: 132.25
  Hydrophobic surface: 201.485  Hydrophilic surface: 135.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00011455
ACROSORGANICS-ZINC01704448