N4-(7-chloro-quinolin-4-yl)-n1,n1-diethyl-pentane-1,4-diamine (CLQ) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.105
Number of clusters	28
Number of clusters representing 95%	8

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.8081
ΔG_strain (kcal/mol)	0.8959

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	2143	0	1.8665
	2	1739	0.1237	1.074
	3	1393	0.2550	2.2815
	4	1329	0.2829	1.8055
	5	1016	0.4419	1.4005
	6	833	0.5595	1.2285
	7	684	0.6762	1.5127
	8	472	0.8959	0.9596

3D View

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