4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole (SB4) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.05
Number of clusters	22
Number of clusters representing 95%	4

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	1.3346
ΔG_strain (kcal/mol)	0.9354

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	5096	0	0.9752
2	2946	0.3245	1.0695
3	1050	0.9354	0.4787
4	552	1.3162	0.7506

3D View