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ASINEX-ZINC00813578

 MMsINC code: MMs00177028
Type: Tautomer
Formula: C24H24N2O4
SMILES:   O(CC)c1ccc(cc1)C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C24H24N2O4/c1-3-30-18-10-8-16(9-11-18)22-21(15(2)27)23(28)24(29)26(22)13-12-17-14-25-20-7-5-4-6-19(17)20/h4-11,14,22,25,28H,3,12-13H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -4.59892  SlogP: 4.18917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185524  Sterimol/B1: 2.23443  Sterimol/B2: 3.11331  Sterimol/B3: 5.56882
  Sterimol/B4: 11.3289  Sterimol/L: 15.182 
 
 Surface and Volume Properties
  Accessible surface: 681.645  Positive charged surface: 417.521  Negative charged surface: 259.631  Volume: 390.5
  Hydrophobic surface: 489.183  Hydrophilic surface: 192.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00177027
ASINEX-ZINC00813578