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PUBCHEM-ZINC05596845

 MMsINC code: MMs03318516
Type: Neutral
Formula: C22H17N3O4
SMILES:   o1cccc1\C=C\1/NC(=O)/C(/NC/1=O)=C\c1ncc(OCc2ccccc2)cc1
InChI:   InChI=1/C22H17N3O4/c26-21-19(24-22(27)20(25-21)12-17-7-4-10-28-17)11-16-8-9-18(13-23-16)29-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,24,27)(H,25,26)/b19-11+,20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.395 g/mol  logS: -5.22769  SlogP: 3.148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337331  Sterimol/B1: 2.94012  Sterimol/B2: 3.36941  Sterimol/B3: 3.66535
  Sterimol/B4: 6.57673  Sterimol/L: 21.915 
 
 Surface and Volume Properties
  Accessible surface: 661.222  Positive charged surface: 385.5  Negative charged surface: 275.722  Volume: 357.125
  Hydrophobic surface: 533.977  Hydrophilic surface: 127.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.