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ASINEX-ZINC04217901

 MMsINC code: MMs00318859
Type: Neutral
Formula: C23H26N2O5
SMILES:   O1CC(=Cc2c1cccc2)C(=O)Nc1cc(OCC)c(NC(=O)CC)cc1OCC
InChI:   InChI=1/C23H26N2O5/c1-4-22(26)24-17-12-21(29-6-3)18(13-20(17)28-5-2)25-23(27)16-11-15-9-7-8-10-19(15)30-14-16/h7-13H,4-6,14H2,1-3H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -5.2359  SlogP: 4.247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391754  Sterimol/B1: 2.4647  Sterimol/B2: 4.4822  Sterimol/B3: 6.29524
  Sterimol/B4: 8.22854  Sterimol/L: 20.753 
 
 Surface and Volume Properties
  Accessible surface: 735.454  Positive charged surface: 513.236  Negative charged surface: 222.218  Volume: 393.5
  Hydrophobic surface: 575.157  Hydrophilic surface: 160.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.