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PUBCHEM-ZINC05903422

 MMsINC code: MMs03437095
Type: Neutral
Formula: C23H19N3O4
SMILES:   O=C\1N(c2ccccc2CC)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)C(=O)C)cccc2
InChI:   InChI=1/C23H19N3O4/c1-3-15-8-4-6-10-19(15)26-22(29)18(21(28)24-23(26)30)12-16-13-25(14(2)27)20-11-7-5-9-17(16)20/h4-13H,3H2,1-2H3,(H,24,28,30)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -5.78324  SlogP: 3.53017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262752  Sterimol/B1: 2.15401  Sterimol/B2: 4.54055  Sterimol/B3: 6.84994
  Sterimol/B4: 6.92443  Sterimol/L: 14.1013 
 
 Surface and Volume Properties
  Accessible surface: 623.783  Positive charged surface: 336.017  Negative charged surface: 284.316  Volume: 369
  Hydrophobic surface: 456.939  Hydrophilic surface: 166.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.