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

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.08
Number of clusters	19
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.4598
ΔG_strain (kcal/mol)	0.3800

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	1615	0	1.993
	2	1473	0.0545	2.4768
	3	1319	0.1198	1.6408
	4	1285	0.1353	2.161
	5	1142	0.2052	1.2024
	6	1071	0.2432	1.7681
	7	850	0.3800	0.4314
	8	800	0.4159	2.1612

3D View

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