Your session will expire in 60 seconds

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

  • Home
  • 4-(4-methyl-piperazin-1-ylmethyl)-n-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide (STI) Summary
  • Quantum Mechanics
Molecule Trajectories PCA Clusters Dihedrals QM
QUANTUM MECHANICS
ΔG with respect to bioactive conformation
B3LYP level
ΔGdist (kcal/mol) 0.8056
ΔGstrain (kcal/mol) 0.0309
 
M06 level
ΔGdist (kcal/mol) 0.6642
ΔGstrain (kcal/mol) -0.003
Conformations Table
Cluster RMSd RMSdvsMM ΔG B3LYP ΔG M06
1 2.0615 0.7014 0.5632 0.8125
2 1.2635 0.7436 0.5010 0.6640
3 2.4694 0.7176 0.6630 1.4044
4 2.2899 0.5018 0.4469 0.5868
5 2.9097 0.7469 0.3585 1.0130
6 1.1688 0.7236 0 0
7 1.6845 0.3766 0.9369 0.2067
8 2.4484 1.1016 0.6453 1.0940
3D View
Actions
Download Conformations
Bioactive Conformational Ensemble Energies
This website uses cookies to ensure you get the best experience on our website. Our Cookie Policy
Understand
2025 © Molecular Modeling and Bioinformatics Group