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ASINEX-ZINC04226717

 MMsINC code: MMs00319275
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4968 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: 0.130095  Sterimol/B1: 3.16844  Sterimol/B2: 3.48443  Sterimol/B3: 3.56502
  Sterimol/B4: 4.05524  Sterimol/L: 11.9783 
 
 Surface and Volume Properties
  Accessible surface: 377.246  Positive charged surface: 325.92  Negative charged surface: 51.3252  Volume: 174.75
  Hydrophobic surface: 295.35  Hydrophilic surface: 81.896
 
 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


MMs00319276
ASINEX-ZINC04226717