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PUBCHEM-ZINC05625232

 MMsINC code: MMs03327874
Type: Neutral
Formula: C22H21N3O5
SMILES:   OC=1N(Cc2ccccc2)C(=O)NC(=O)C=1/C(=N/c1cc(ccc1)C(OC)=O)/CC
InChI:   InChI=1/C22H21N3O5/c1-3-17(23-16-11-7-10-15(12-16)21(28)30-2)18-19(26)24-22(29)25(20(18)27)13-14-8-5-4-6-9-14/h4-12,27H,3,13H2,1-2H3,(H,24,26,29)/b23-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -4.88868  SlogP: 3.7437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253239  Sterimol/B1: 2.12759  Sterimol/B2: 2.84154  Sterimol/B3: 7.29535
  Sterimol/B4: 8.42906  Sterimol/L: 16.1572 
 
 Surface and Volume Properties
  Accessible surface: 645.008  Positive charged surface: 410.099  Negative charged surface: 234.909  Volume: 379.75
  Hydrophobic surface: 472.316  Hydrophilic surface: 172.692
 
 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.