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ASINEX-ZINC01087462

 MMsINC code: MMs00228732
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1cc(ccc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)
C
InChI:   InChI=1/C25H22N2O4/c1-16-8-10-18(11-9-16)23(28)21-22(19-6-3-7-20(13-19)31-2)27(25(30)24(21)29)15-17-5-4-12-26-14-17/h3-14,22,28H,15H2,1-2H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.38242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153417  Sterimol/B1: 4.22741  Sterimol/B2: 4.44188  Sterimol/B3: 5.63229
  Sterimol/B4: 8.58256  Sterimol/L: 15.9995 
 
 Surface and Volume Properties
  Accessible surface: 676.022  Positive charged surface: 433.959  Negative charged surface: 242.063  Volume: 398.375
  Hydrophobic surface: 561.76  Hydrophilic surface: 114.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00228729
ASINEX-ZINC01087462