(4-benzyl-piperidin-1-yl)-(5-amidinomethyl-3ah-indol-2-yl-methanone (BPP) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.075
Number of clusters	33
Number of clusters representing 95%	9

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	2.0628
ΔG_strain (kcal/mol)	1.4634

Conformations Table

	ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
	1	3634	0	1.6837
	2	2012	0.3501	2.5033
	3	1806	0.4140	1.8748
	4	516	1.1559	1.4454
	5	410	1.2921	2.2457
	6	324	1.4315	1.3396
	7	310	1.4576	1.7164
	8	307	1.4634	1.3388
	9	111	2.0658	1.5331

3D View

Download Conformations