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IBS-ZINC02305598

 MMsINC code: MMs01828315
Type: Tautomer
Formula: C35H34N2O4
SMILES:   O(C)c1cc(ccc1N\C=C/C(=O)c1ccc(cc1)C)Cc1cc(OC)c(N\C=C/C(=O)c2
ccc(cc2)C)cc1
InChI:   InChI=1/C35H34N2O4/c1-24-5-11-28(12-6-24)32(38)17-19-36-30-15-9-26(22-34(30)40-3)21-27-10-16-31(35(23-27)41-4)37-20-18-33(39)29-13-7-25(2)8-14-29/h5-20,22-23,36-37H,21H2,1-4H3/b19-17-,20-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.667 g/mol  logS: -8.88642  SlogP: 7.52841  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0662497  Sterimol/B1: 2.50596  Sterimol/B2: 5.75033  Sterimol/B3: 5.99577
  Sterimol/B4: 10.0387  Sterimol/L: 27.8951 
 
 Surface and Volume Properties
  Accessible surface: 955.288  Positive charged surface: 595.287  Negative charged surface: 360  Volume: 550
  Hydrophobic surface: 887.751  Hydrophilic surface: 67.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01828314
IBS-ZINC02305598