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IBS-ZINC05197854

 MMsINC code: MMs01928880
Type: Tautomer
Formula: C23H23FN4O3
SMILES:   Fc1cc(ccc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1n2c(nc1C)C=CC
=C2
InChI:   InChI=1/C23H23FN4O3/c1-14-19(27-10-5-4-9-17(27)25-14)21(29)18-20(15-7-6-8-16(24)13-15)28(12-11-26(2)3)23(31)22(18)30/h4-10,13,20,29H,11-12H2,1-3H3/b21-18+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -3.75262  SlogP: 2.90692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107  Sterimol/B1: 2.3133  Sterimol/B2: 2.84556  Sterimol/B3: 5.25675
  Sterimol/B4: 10.3977  Sterimol/L: 17.7311 
 
 Surface and Volume Properties
  Accessible surface: 669.833  Positive charged surface: 408.054  Negative charged surface: 261.78  Volume: 391.875
  Hydrophobic surface: 569.966  Hydrophilic surface: 99.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01928876
IBS-ZINC05197854