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ASINEX-ZINC04904736

 MMsINC code: MMs00400586
Type: Neutral
Formula: C20H24N4O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CO)C(=O)NN
InChI:   InChI=1/C20H24N4O6/c21-24-19(28)16(10-13-6-8-15(26)9-7-13)22-18(27)17(11-25)23-20(29)30-12-14-4-2-1-3-5-14/h1-9,16-17,25-26H,10-12,21H2,(H,22,27)(H,23,29)(H,24,28)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.434 g/mol  logS: -3.30377  SlogP: -0.03693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608888  Sterimol/B1: 2.68181  Sterimol/B2: 5.41342  Sterimol/B3: 6.33118
  Sterimol/B4: 7.08928  Sterimol/L: 18.0444 
 
 Surface and Volume Properties
  Accessible surface: 704.684  Positive charged surface: 433.39  Negative charged surface: 271.294  Volume: 382.75
  Hydrophobic surface: 413.587  Hydrophilic surface: 291.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.