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PUBCHEM-ZINC06525371

 MMsINC code: MMs03783329
Type: Neutral
Formula: C22H20N2O5
SMILES:   O1C=C(C=C(C(=O)NC(C)c2ccccc2)C1=N)C(=O)c1cc(OC)ccc1O
InChI:   InChI=1/C22H20N2O5/c1-13(14-6-4-3-5-7-14)24-22(27)18-10-15(12-29-21(18)23)20(26)17-11-16(28-2)8-9-19(17)25/h3-13,23,25H,1-2H3,(H,24,27)/b23-21-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -5.52145  SlogP: 3.37417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0687777  Sterimol/B1: 2.24835  Sterimol/B2: 3.37418  Sterimol/B3: 5.50783
  Sterimol/B4: 7.34253  Sterimol/L: 18.6825 
 
 Surface and Volume Properties
  Accessible surface: 670.927  Positive charged surface: 401.942  Negative charged surface: 268.985  Volume: 368.75
  Hydrophobic surface: 472.313  Hydrophilic surface: 198.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.