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PUBCHEM-ZINC02543753

 MMsINC code: MMs02897712
Type: Neutral
Formula: C34H28N2O4
SMILES:   O(C(=O)c1ccc(cc1)C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(OCc2ccc(
cc2)C)cc1
InChI:   InChI=1/C34H28N2O4/c1-23-7-11-25(12-8-23)22-39-29-18-15-27(16-19-29)33(37)36-35-21-31-30-6-4-3-5-26(30)17-20-32(31)40-34(38)28-13-9-24(2)10-14-28/h3-21H,22H2,1-2H3,(H,36,37)/b35-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.608 g/mol  logS: -10.2962  SlogP: 7.28514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248273  Sterimol/B1: 3.61091  Sterimol/B2: 3.87112  Sterimol/B3: 6.62962
  Sterimol/B4: 9.7036  Sterimol/L: 23.8242 
 
 Surface and Volume Properties
  Accessible surface: 882.749  Positive charged surface: 508.479  Negative charged surface: 363.736  Volume: 520.125
  Hydrophobic surface: 806.895  Hydrophilic surface: 75.854
 
 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.