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PUBCHEM-ZINC05515923

 MMsINC code: MMs03294901
Type: Neutral
Formula: C24H22N2O5
SMILES:   Oc1ccccc1\C=N\c1cc(ccc1)C(O)C(NC(=O)Cc1ccccc1)C(O)=O
InChI:   InChI=1/C24H22N2O5/c27-20-12-5-4-9-18(20)15-25-19-11-6-10-17(14-19)23(29)22(24(30)31)26-21(28)13-16-7-2-1-3-8-16/h1-12,14-15,22-23,27,29H,13H2,(H,26,28)(H,30,31)/b25-15+/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.71647  SlogP: 3.08377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104099  Sterimol/B1: 2.39945  Sterimol/B2: 3.63039  Sterimol/B3: 5.99708
  Sterimol/B4: 10.0563  Sterimol/L: 18.4454 
 
 Surface and Volume Properties
  Accessible surface: 715.352  Positive charged surface: 412.772  Negative charged surface: 302.58  Volume: 393.625
  Hydrophobic surface: 523.639  Hydrophilic surface: 191.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03294902
PUBCHEM-ZINC05515923