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ASINEX-ZINC04661962

 MMsINC code: MMs00358298
Type: Neutral
Formula: C22H34N2O6
SMILES:   O1CCN(CCOCCOCC1)C(=O)C(NC(OCc1ccccc1)=O)CC(C)C
InChI:   InChI=1/C22H34N2O6/c1-18(2)16-20(23-22(26)30-17-19-6-4-3-5-7-19)21(25)24-8-10-27-12-14-29-15-13-28-11-9-24/h3-7,18,20H,8-17H2,1-2H3,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.522 g/mol  logS: -3.81059  SlogP: 2.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141381  Sterimol/B1: 3.39642  Sterimol/B2: 3.61575  Sterimol/B3: 6.48
  Sterimol/B4: 9.33408  Sterimol/L: 17.0653 
 
 Surface and Volume Properties
  Accessible surface: 710.242  Positive charged surface: 530.883  Negative charged surface: 179.36  Volume: 419
  Hydrophobic surface: 592.806  Hydrophilic surface: 117.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.