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ASINEX-ZINC04503086

 MMsINC code: MMs00344728
Type: Neutral
Formula: C18H28N2O4
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(OCC)cc(OCC)c1
InChI:   InChI=1/C18H28N2O4/c1-3-23-16-12-15(13-17(14-16)24-4-2)18(21)19-6-5-7-20-8-10-22-11-9-20/h12-14H,3-11H2,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.432 g/mol  logS: -2.67733  SlogP: 1.9361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019032  Sterimol/B1: 2.36062  Sterimol/B2: 3.09525  Sterimol/B3: 3.20134
  Sterimol/B4: 8.63382  Sterimol/L: 20.4682 
 
 Surface and Volume Properties
  Accessible surface: 663.07  Positive charged surface: 520.259  Negative charged surface: 142.811  Volume: 340.875
  Hydrophobic surface: 542.584  Hydrophilic surface: 120.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00344729
ASINEX-ZINC04503086