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PUBCHEM-ZINC04226683

 MMsINC code: MMs03103888
Type: Neutral
Formula: C8H19N3O
SMILES:   OCCN1CCN(CC1)CCN
InChI:   InChI=1/C8H19N3O/c9-1-2-10-3-5-11(6-4-10)7-8-12/h12H,1-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.26 g/mol  logS: 0.97602  SlogP: -1.445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905898  Sterimol/B1: 2.42258  Sterimol/B2: 2.82487  Sterimol/B3: 3.49885
  Sterimol/B4: 4.85103  Sterimol/L: 13.0297 
 
 Surface and Volume Properties
  Accessible surface: 395.679  Positive charged surface: 360.268  Negative charged surface: 35.4112  Volume: 186
  Hydrophobic surface: 274.96  Hydrophilic surface: 120.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03103889
PUBCHEM-ZINC04226683