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ASINEX-ZINC04869733

 MMsINC code: MMs00390313
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1C)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-16-13-19(10-11-20(16)31-2)23(28)21-22(18-8-4-3-5-9-18)27(25(30)24(21)29)15-17-7-6-12-26-14-17/h3-14,22,29H,15H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.58321  SlogP: 4.53902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225764  Sterimol/B1: 5.32979  Sterimol/B2: 5.33052  Sterimol/B3: 5.40856
  Sterimol/B4: 8.11963  Sterimol/L: 14.1507 
 
 Surface and Volume Properties
  Accessible surface: 672.931  Positive charged surface: 436.583  Negative charged surface: 236.348  Volume: 399.5
  Hydrophobic surface: 548.258  Hydrophilic surface: 124.673
 
 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:


MMs00390312
ASINEX-ZINC04869733