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ASINEX-ZINC04537058

 MMsINC code: MMs00349809
Type: Tautomer
Formula: C22H24N2O5
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C\1/C(N(CCOC)C(=O)C/1=O)c1ccncc1
InChI:   InChI=1/C22H24N2O5/c1-3-12-29-17-6-4-5-16(14-17)20(25)18-19(15-7-9-23-10-8-15)24(11-13-28-2)22(27)21(18)26/h4-10,14,19,25H,3,11-13H2,1-2H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.32646  SlogP: 3.034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208755  Sterimol/B1: 4.86162  Sterimol/B2: 4.93881  Sterimol/B3: 5.09297
  Sterimol/B4: 7.12252  Sterimol/L: 15.2901 
 
 Surface and Volume Properties
  Accessible surface: 643.53  Positive charged surface: 468.385  Negative charged surface: 175.145  Volume: 378.5
  Hydrophobic surface: 490.992  Hydrophilic surface: 152.538
 
 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:


MMs00349807
ASINEX-ZINC04537058