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ASINEX-ZINC04957659

 MMsINC code: MMs00413484
Type: Tautomer
Formula: C24H28N2O4
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CCCOC)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H28N2O4/c1-16-6-8-18(9-7-16)22(27)20-21(17-10-12-19(13-11-17)25(2)3)26(14-5-15-30-4)24(29)23(20)28/h6-13,21,27H,5,14-15H2,1-4H3/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.60834  SlogP: 3.61472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.304822  Sterimol/B1: 2.25588  Sterimol/B2: 2.82976  Sterimol/B3: 8.61185
  Sterimol/B4: 9.01472  Sterimol/L: 15.5745 
 
 Surface and Volume Properties
  Accessible surface: 681.609  Positive charged surface: 500.043  Negative charged surface: 181.566  Volume: 405.75
  Hydrophobic surface: 563.776  Hydrophilic surface: 117.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00413481
ASINEX-ZINC04957659