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PUBCHEM-ZINC03613783

 MMsINC code: MMs03022474
Type: Neutral
Formula: C24H22N4O6
SMILES:   OC(=O)CCC(=O)Nc1ccc(cc1)-c1nc(ncc1)-c1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C24H22N4O6/c29-20(9-11-22(31)32)26-17-5-1-15(2-6-17)19-13-14-25-24(28-19)16-3-7-18(8-4-16)27-21(30)10-12-23(33)34/h1-8,13-14H,9-12H2,(H,26,29)(H,27,30)(H,31,32)(H,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.462 g/mol  logS: -5.29212  SlogP: 3.4172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0094901  Sterimol/B1: 2.43043  Sterimol/B2: 3.54614  Sterimol/B3: 6.24233
  Sterimol/B4: 6.95869  Sterimol/L: 25.5837 
 
 Surface and Volume Properties
  Accessible surface: 781.005  Positive charged surface: 474.856  Negative charged surface: 295.768  Volume: 417
  Hydrophobic surface: 470.871  Hydrophilic surface: 310.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs03022475
PUBCHEM-ZINC03613783