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PUBCHEM-ZINC02531098

 MMsINC code: MMs02894741
Type: Neutral
Formula: C33H26N2O4
SMILES:   O(C(=O)c1ccc(cc1)C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(OCc2cccc
c2)cc1
InChI:   InChI=1/C33H26N2O4/c1-23-11-13-27(14-12-23)33(37)39-31-20-17-25-9-5-6-10-29(25)30(31)21-34-35-32(36)26-15-18-28(19-16-26)38-22-24-7-3-2-4-8-24/h2-21H,22H2,1H3,(H,35,36)/b34-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.581 g/mol  logS: -9.82229  SlogP: 6.97672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031511  Sterimol/B1: 2.34304  Sterimol/B2: 3.43026  Sterimol/B3: 3.93575
  Sterimol/B4: 13.7613  Sterimol/L: 22.9883 
 
 Surface and Volume Properties
  Accessible surface: 845.343  Positive charged surface: 477.43  Negative charged surface: 358.131  Volume: 501
  Hydrophobic surface: 767.685  Hydrophilic surface: 77.658
 
 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: 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.