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ASINEX-ZINC00831829

 MMsINC code: MMs00185574
Type: Neutral
Formula: C25H22Br2N2O4
SMILES:   Brc1ccccc1C(=O)Nc1ccc(Br)cc1C(N(C(=O)C)CC(OC)=O)c1ccccc1
InChI:   InChI=1/C25H22Br2N2O4/c1-16(30)29(15-23(31)33-2)24(17-8-4-3-5-9-17)20-14-18(26)12-13-22(20)28-25(32)19-10-6-7-11-21(19)27/h3-14,24H,15H2,1-2H3,(H,28,32)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.269 g/mol  logS: -7.75922  SlogP: 5.6703  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192768  Sterimol/B1: 2.15841  Sterimol/B2: 3.58898  Sterimol/B3: 7.24248
  Sterimol/B4: 8.30233  Sterimol/L: 16.5312 
 
 Surface and Volume Properties
  Accessible surface: 704.08  Positive charged surface: 343.397  Negative charged surface: 360.683  Volume: 450.125
  Hydrophobic surface: 633.751  Hydrophilic surface: 70.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.