(6,7-difluoro-quinazolin-4-yl)-(1-methyl-2,2-diphenyl-ethyl)-amine (UNN) Summary

CLUSTERS

Clusters summary

Clustering method	gromos
Clustering metric	RSMd_i
Initial clustering cutoff (nm)	0.05
Final clustering cutoff (nm)	0.06
Number of clusters	51
Number of clusters representing 95%	6

Cluster Population

Clusters Convergence

ΔG WITH RESPECT TO BIOACTIVE CONFORMATION

ΔG_dist (kcal/mol)	2.0309
ΔG_strain (kcal/mol)	1.6723

Conformations Table

ClNum	ClPop	ΔG _Cl-Cl	RMSd Exp
1	5458	0	2.3041
2	1994	0.5962	2.1018
3	1315	0.8428	1.2835
4	324	1.6723	0.7309
5	243	1.8427	1.353
6	197	1.9670	2.7385

3D View