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PUBCHEM-ZINC05596848

 MMsINC code: MMs03318519
Type: Neutral
Formula: C25H18N4O4
SMILES:   O(Cc1ccccc1)c1ccc(nc1)\C=C/1\NC(=O)/C(/NC\1=O)=C/1\c2c(NC\1=
O)cccc2
InChI:   InChI=1/C25H18N4O4/c30-23-20(12-16-10-11-17(13-26-16)33-14-15-6-2-1-3-7-15)28-25(32)22(29-23)21-18-8-4-5-9-19(18)27-24(21)31/h1-13H,14H2,(H,27,31)(H,28,32)(H,29,30)/b20-12+,22-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.443 g/mol  logS: -5.83664  SlogP: 2.8773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029872  Sterimol/B1: 3.18774  Sterimol/B2: 3.45511  Sterimol/B3: 4.3667
  Sterimol/B4: 8.0006  Sterimol/L: 19.931 
 
 Surface and Volume Properties
  Accessible surface: 704.063  Positive charged surface: 413.515  Negative charged surface: 290.548  Volume: 395.375
  Hydrophobic surface: 528.763  Hydrophilic surface: 175.3
 
 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.