Lomustine Analogous Drug Structures for Intervention of Brain and Spinal Cord Tumors: The Benefit of In Silico Substructure Search and Analysis

Table 1

Molecular properties of anticancer agents.

Drug	Log P	Polar surface area (Angstroms^2)	Number of atoms	Molecular weight	Number of O & N	Number of –OH and –NH𝑛	Violations of Rule of 5	Number of rotatable bonds	Volume (Angstroms^3)
1	2.965	61.772	15	233.7	5	1	0	4	208.8
2	2.188	61.771	12	191.6	5	1	0	4	163.1
3	2.268	61.771	13	207.7	5	1	0	5	185.5
4	2.034	61.771	13	205.6	5	1	0	5	179.9
5	2.457	61.771	13	203.6	5	1	0	5	174.2
6	2.583	61.771	16	268.1	5	1	0	4	222.3
7	1.975	61.771	13	205.6	5	1	0	6	180.1
8	2.276	61.771	16	251.7	5	1	0	4	213.7
9	2.429	61.771	14	217.7	5	1	0	5	190.5
10	2.359	61.771	14	219.7	5	1	0	5	196.1
11	2.476	61.771	16	267.8	5	1	0	8	236.9
12	1.537	81.999	15	237.7	6	2	0	6	210.4
13	3.184	61.771	16	312.6	5	1	0	4	226.7
14	2.498	61.771	13	207.7	5	1	0	6	185.7
15	2.635	61.771	15	231.7	5	1	0	6	206.9
16	3.924	61.771	17	261.7	5	1	0	8	246.5
17	3.182	61.771	16	245.7	5	1	0	6	223.5
18	2.459	61.771	14	219.7	5	1	0	4	191.9