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CHEMBLOCK-ZINC04629687

 MMsINC code: MMs00567182
Type: Tautomer
Formula: C23H19N3O4
SMILES:   O=C1/C(=C(/O)\C)/C2(N(CCc3c4c([nH]c3)cccc4)C1=O)c1c(NC2=O)cc
cc1
InChI:   InChI=1/C23H19N3O4/c1-13(27)19-20(28)21(29)26(11-10-14-12-24-17-8-4-2-6-15(14)17)23(19)16-7-3-5-9-18(16)25-22(23)30/h2-9,12,24,27H,10-11H2,1H3,(H,25,30)/b19-13+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.422 g/mol  logS: -4.57226  SlogP: 3.11277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0975262  Sterimol/B1: 4.21549  Sterimol/B2: 5.02014  Sterimol/B3: 5.42983
  Sterimol/B4: 5.86777  Sterimol/L: 16.4622 
 
 Surface and Volume Properties
  Accessible surface: 600.768  Positive charged surface: 323.516  Negative charged surface: 272.87  Volume: 363.5
  Hydrophobic surface: 380.37  Hydrophilic surface: 220.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs00567179
CHEMBLOCK-ZINC04629687