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6-(2,5-dimethoxy-benzyl)-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine (MXA) Summary

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  • 6-(2,5-dimethoxy-benzyl)-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine (MXA) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.9190
ΔGstrain (kcal/mol) 0.5040
 
M06 level
ΔGdist (kcal/mol) 1.2079
ΔGstrain (kcal/mol) 0.9285
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.0108 0.3033 1.3098 1.2420
2 2.3941 0.254 3.7215 5.1862
3 1.7224 0.3795 2.1048 2.5421
4 1.9238 0.4391 3.0112 3.4174
5 1.6747 0.6049 0.3972 0.6843
6 1.8227 0.4587 0.6112 1.1353
7 0.7032 0.4248 3.8007 4.0375
8 2.0234 0.2832 0 0
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Bioactive Conformational Ensemble Energies
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