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IBS-ZINC05026884

 MMsINC code: MMs01915355
Type: Tautomer
Formula: C23H22N4O4
SMILES:   O(C)c1ccc(N2C(=O)\C(=C(\NCCc3c4c([nH]c3)cccc4)/C)\C(=O)NC2=O
)cc1
InChI:   InChI=1/C23H22N4O4/c1-14(24-12-11-15-13-25-19-6-4-3-5-18(15)19)20-21(28)26-23(30)27(22(20)29)16-7-9-17(31-2)10-8-16/h3-10,13,24-25H,11-12H2,1-2H3,(H,26,28,30)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.77057  SlogP: 2.86557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757643  Sterimol/B1: 3.01127  Sterimol/B2: 4.02829  Sterimol/B3: 5.14427
  Sterimol/B4: 9.22896  Sterimol/L: 19.0635 
 
 Surface and Volume Properties
  Accessible surface: 707.12  Positive charged surface: 441.714  Negative charged surface: 260.276  Volume: 389.5
  Hydrophobic surface: 522.798  Hydrophilic surface: 184.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01915354
IBS-ZINC05026884