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PUBCHEM-ZINC04313023

 MMsINC code: MMs03113165
Type: Tautomer
Formula: C22H26N4O5
SMILES:   OC=1N(CCCC)C(=O)NC(=O)C=1/C(=N/C(Cc1c2c([nH]c1)cccc2)C(OC)=O
)/C
InChI:   InChI=1/C22H26N4O5/c1-4-5-10-26-20(28)18(19(27)25-22(26)30)13(2)24-17(21(29)31-3)11-14-12-23-16-9-7-6-8-15(14)16/h6-9,12,17,23,28H,4-5,10-11H2,1-3H3,(H,25,27,30)/b24-13-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.473 g/mol  logS: -4.28506  SlogP: 2.83437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155636  Sterimol/B1: 2.92039  Sterimol/B2: 3.99272  Sterimol/B3: 5.36516
  Sterimol/B4: 8.50179  Sterimol/L: 17.2408 
 
 Surface and Volume Properties
  Accessible surface: 670.063  Positive charged surface: 468.147  Negative charged surface: 198.306  Volume: 401.625
  Hydrophobic surface: 483.085  Hydrophilic surface: 186.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03113164
PUBCHEM-ZINC04313023