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PUBCHEM-ZINC02531750

 MMsINC code: MMs02895322
Type: Neutral
Formula: C28H24N2O4
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C28H24N2O4/c1-3-33-23-14-11-21(12-15-23)28(32)34-26-16-13-20-8-4-5-10-24(20)25(26)18-29-30-27(31)22-9-6-7-19(2)17-22/h4-18H,3H2,1-2H3,(H,30,31)/b29-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.51 g/mol  logS: -8.3816  SlogP: 5.53002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373832  Sterimol/B1: 2.31669  Sterimol/B2: 2.5227  Sterimol/B3: 4.68402
  Sterimol/B4: 11.3373  Sterimol/L: 18.7368 
 
 Surface and Volume Properties
  Accessible surface: 755.682  Positive charged surface: 446.276  Negative charged surface: 297.496  Volume: 440.75
  Hydrophobic surface: 655.954  Hydrophilic surface: 99.728
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.