4-(4-methyl-piperazin-1-ylmethyl)-n-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide (STI) Summary

QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 2.4396
ΔGstrain (kcal/mol) 1.4684
 
M06 level
ΔGdist (kcal/mol) 2.3619
ΔGstrain (kcal/mol) 1.3942
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.1158 1.2522 0.8716 1.4528
2 3.7763 0.6891 0 0
3 2.8077 0.9538 0.9287 0.3765
4 2.6744 1.0058 0.1803 0.0313
5 1.8735 0.6526 0.0033 0.6587
6 3.1824 0.6261 0.6098 0.3760
7 2.608 0.5614 0.2462 0.2181
8 2.9098 0.86 0.0237 0.0107
9 2.353 0.6613 2.8669 2.1140
3D View
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Bioactive Conformational Ensemble Energies