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ASINEX-ZINC05027687

 MMsINC code: MMs00439284
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(CC(C)C)c1ccc(cc1C)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C24H28N2O5/c1-15(2)14-31-19-8-7-17(12-16(19)3)22(27)20-21(18-6-5-9-25-13-18)26(10-11-30-4)24(29)23(20)28/h5-9,12-13,15,21,27H,10-11,14H2,1-4H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -3.6887  SlogP: 3.58842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0508945  Sterimol/B1: 3.27348  Sterimol/B2: 3.57084  Sterimol/B3: 3.93406
  Sterimol/B4: 10.1092  Sterimol/L: 17.9189 
 
 Surface and Volume Properties
  Accessible surface: 733.129  Positive charged surface: 526.485  Negative charged surface: 206.643  Volume: 414.75
  Hydrophobic surface: 592.192  Hydrophilic surface: 140.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00439281
ASINEX-ZINC05027687