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PUBCHEM-ZINC05596579

 MMsINC code: MMs03318467
Type: Neutral
Formula: C24H19N3O4
SMILES:   O(Cc1ccccc1)c1ccc(nc1)\C=C/1\NC(=O)/C(/NC\1=O)=C/c1ccc(O)cc1
InChI:   InChI=1/C24H19N3O4/c28-19-9-6-16(7-10-19)12-21-23(29)27-22(24(30)26-21)13-18-8-11-20(14-25-18)31-15-17-4-2-1-3-5-17/h1-14,28H,15H2,(H,26,30)(H,27,29)/b21-12+,22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.433 g/mol  logS: -5.11417  SlogP: 3.2606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394351  Sterimol/B1: 2.43776  Sterimol/B2: 3.59393  Sterimol/B3: 3.70472
  Sterimol/B4: 6.7582  Sterimol/L: 22.7174 
 
 Surface and Volume Properties
  Accessible surface: 698.139  Positive charged surface: 424.605  Negative charged surface: 273.534  Volume: 385.125
  Hydrophobic surface: 529.99  Hydrophilic surface: 168.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.