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ASINEX-ZINC00778977

 MMsINC code: MMs00158850
Type: Tautomer
Formula: C23H26N2O4
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CC(O)C)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H26N2O4/c1-14-5-7-17(8-6-14)21(27)19-20(16-9-11-18(12-10-16)24(3)4)25(13-15(2)26)23(29)22(19)28/h5-12,15,20,26,28H,13H2,1-4H3/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.3886  SlogP: 3.11562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172288  Sterimol/B1: 2.67371  Sterimol/B2: 5.18537  Sterimol/B3: 6.22552
  Sterimol/B4: 7.27634  Sterimol/L: 15.8087 
 
 Surface and Volume Properties
  Accessible surface: 659.975  Positive charged surface: 460.686  Negative charged surface: 199.289  Volume: 387.25
  Hydrophobic surface: 521.062  Hydrophilic surface: 138.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00158849
ASINEX-ZINC00778977