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

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.115
Number of clusters	30
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.3290
ΔG_strain (kcal/mol)	0.4679

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2336	0	2.2413
	2	1306	0.3443	1.5406
	3	1271	0.3604	2.6696
	4	1250	0.3702	2.2845
	5	1166	0.4114	2.752
	6	1060	0.4679	1.3656
	7	747	0.6751	1.4775
	8	642	0.7648	2.4256

3D View

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