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IBS-ZINC02385895

 MMsINC code: MMs01848483
Type: Tautomer
Formula: C32H28N2O5
SMILES:   O(Cc1ccccc1C)c1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c
1cc(OC)ccc1
InChI:   InChI=1/C32H28N2O5/c1-21-7-3-4-9-25(21)20-39-26-14-12-23(13-15-26)30(35)28-29(24-10-5-11-27(17-24)38-2)34(32(37)31(28)36)19-22-8-6-16-33-18-22/h3-18,29,35H,19-20H2,1-2H3/b30-28-/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.585 g/mol  logS: -6.71494  SlogP: 6.22782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957673  Sterimol/B1: 1.99378  Sterimol/B2: 5.41535  Sterimol/B3: 6.0534
  Sterimol/B4: 6.8041  Sterimol/L: 19.4827 
 
 Surface and Volume Properties
  Accessible surface: 749.718  Positive charged surface: 481.061  Negative charged surface: 268.657  Volume: 496.375
  Hydrophobic surface: 614.924  Hydrophilic surface: 134.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01848482
IBS-ZINC02385895