4-(4-methyl-piperazin-1-ylmethyl)-n-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide (STI) Summary

Clusters summary
Clustering method gromos
Clustering metric RSMdi
Initial clustering cutoff (nm) 0.05
Final clustering cutoff (nm) 0.11
Number of clusters 31
Number of clusters representing 95% 9
Cluster Population
Clusters Convergence
ΔG WITH RESPECT TO BIOACTIVE CONFORMATION
ΔGdist (kcal/mol) 1.0024
ΔGstrain (kcal/mol) 0
Conformations Table
ClNum ClPop ΔG Cl-Cl RMSd Exp
1 1840 0 1.5786
2 1766 0.0243 3.5388
3 1641 0.0677 2.4641
4 1255 0.2265 2.6184
5 1204 0.2511 1.9711
6 668 0.6000 3.232
7 560 0.7044 2.64
8 473 0.8044 2.3506
9 399 0.9051 2.4142
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)
Negative probe (charge -1)
Neutral probe (charge 0)
Positive probe (charge +1)