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ASINEX-ZINC04226716

 MMsINC code: MMs00319273
Type: Neutral
Formula: C8H18N2O
SMILES:   O1CCN(CC1)CC(N)CC
InChI:   InChI=1/C8H18N2O/c1-2-8(9)7-10-3-5-11-6-4-10/h8H,2-7,9H2,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.00025  SlogP: 0.0559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126706  Sterimol/B1: 3.16484  Sterimol/B2: 3.50571  Sterimol/B3: 3.54361
  Sterimol/B4: 4.08967  Sterimol/L: 12.0371 
 
 Surface and Volume Properties
  Accessible surface: 372.222  Positive charged surface: 321.496  Negative charged surface: 50.7263  Volume: 174.875
  Hydrophobic surface: 292.856  Hydrophilic surface: 79.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00319274
ASINEX-ZINC04226716