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PUBCHEM-ZINC00672764

 MMsINC code: MMs02724795
Type: Neutral
Formula: C33H23N3O4
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1nc(NC(=O)C2c3c(Oc4c2cccc4)cc
cc3)ccc1
InChI:   InChI=1/C33H23N3O4/c37-32(30-20-10-1-5-14-24(20)39-25-15-6-2-11-21(25)30)35-28-18-9-19-29(34-28)36-33(38)31-22-12-3-7-16-26(22)40-27-17-8-4-13-23(27)31/h1-19,30-31H,(H2,34,35,36,37,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.564 g/mol  logS: -9.195  SlogP: 6.8342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183649  Sterimol/B1: 3.01882  Sterimol/B2: 3.05445  Sterimol/B3: 6.31451
  Sterimol/B4: 11.1904  Sterimol/L: 16.0207 
 
 Surface and Volume Properties
  Accessible surface: 785.361  Positive charged surface: 463.905  Negative charged surface: 321.456  Volume: 488.625
  Hydrophobic surface: 735.524  Hydrophilic surface: 49.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.