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ASINEX-ZINC04953559

 MMsINC code: MMs00412302
Type: Tautomer
Formula: C24H28N2O5
SMILES:   O(CCCC)c1ccc(cc1C)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C24H28N2O5/c1-4-5-12-31-19-9-8-17(14-16(19)2)22(27)20-21(18-7-6-10-25-15-18)26(11-13-30-3)24(29)23(20)28/h6-10,14-15,21,28H,4-5,11-13H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.00215  SlogP: 3.88912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136661  Sterimol/B1: 4.77795  Sterimol/B2: 4.92652  Sterimol/B3: 6.15282
  Sterimol/B4: 8.02704  Sterimol/L: 17.0562 
 
 Surface and Volume Properties
  Accessible surface: 734.487  Positive charged surface: 527.969  Negative charged surface: 206.517  Volume: 418.125
  Hydrophobic surface: 586.75  Hydrophilic surface: 147.737
 
 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:


MMs00412301
ASINEX-ZINC04953559