NPASS drugs

Drug Information

Drug ID:	NPD2840
Drug Name:
Molecular Formula:	C18H18N2O
Canonical SMILES:	Cc1ccc2c(c1)n(C(C)C)c(=O)nc2c1ccccc1
Standard InCHI:	InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3
Standard InCHIKey:	JTIGKVIOEQASGT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2840

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	372
0.1-0.2	2976
0.2-0.3	11374
0.3-0.4	10861
0.4-0.5	3374
0.5-0.6	1513
0.6-0.7	390
0.7-0.8	27
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8279	NPC187036
Intermediate Similarity	0.816	NPC192209
Intermediate Similarity	0.8016	NPC313449
Intermediate Similarity	0.7984	NPC296163
Intermediate Similarity	0.7857	NPC288232
Intermediate Similarity	0.7559	NPC314141
Intermediate Similarity	0.7538	NPC264580
Intermediate Similarity	0.7521	NPC291610
Intermediate Similarity	0.75	NPC325599
Intermediate Similarity	0.75	NPC117032
Intermediate Similarity	0.7445	NPC9856
Intermediate Similarity	0.744	NPC302790
Intermediate Similarity	0.7426	NPC476950
Intermediate Similarity	0.7299	NPC478079
Intermediate Similarity	0.7214	NPC476685
Intermediate Similarity	0.7214	NPC476689
Intermediate Similarity	0.7214	NPC53044
Intermediate Similarity	0.7214	NPC476687
Intermediate Similarity	0.7183	NPC300299
Intermediate Similarity	0.7181	NPC109787
Intermediate Similarity	0.7124	NPC51054
Intermediate Similarity	0.7123	NPC238499
Intermediate Similarity	0.7113	NPC184437
Intermediate Similarity	0.7101	NPC252794
Intermediate Similarity	0.7055	NPC471574
Intermediate Similarity	0.7055	NPC22082
Intermediate Similarity	0.7055	NPC186284
Intermediate Similarity	0.7034	NPC469560
Intermediate Similarity	0.7031	NPC164802
Intermediate Similarity	0.7014	NPC471123
Remote Similarity	0.6985	NPC257490
Remote Similarity	0.6933	NPC469735
Remote Similarity	0.6929	NPC145754
Remote Similarity	0.6918	NPC251722
Remote Similarity	0.6918	NPC314102
Remote Similarity	0.6918	NPC83214
Remote Similarity	0.6913	NPC20144
Remote Similarity	0.6913	NPC136002
Remote Similarity	0.6897	NPC267508
Remote Similarity	0.6889	NPC81561
Remote Similarity	0.6887	NPC469740
Remote Similarity	0.6879	NPC68650
Remote Similarity	0.6863	NPC33421
Remote Similarity	0.6861	NPC475915
Remote Similarity	0.6859	NPC104345
Remote Similarity	0.6838	NPC291962
Remote Similarity	0.6838	NPC162689
Remote Similarity	0.6838	NPC177684
Remote Similarity	0.6838	NPC54102
Remote Similarity	0.6824	NPC2823
Remote Similarity	0.6824	NPC104483
Remote Similarity	0.6822	NPC79618
Remote Similarity	0.6821	NPC470440
Remote Similarity	0.6815	NPC148140
Remote Similarity	0.6815	NPC318065
Remote Similarity	0.6815	NPC6436
Remote Similarity	0.6815	NPC206819
Remote Similarity	0.6788	NPC161956
Remote Similarity	0.6788	NPC112373
Remote Similarity	0.6788	NPC316582
Remote Similarity	0.6788	NPC258531
Remote Similarity	0.6786	NPC122718
Remote Similarity	0.6774	NPC281094
Remote Similarity	0.6765	NPC228515
Remote Similarity	0.6757	NPC130251
Remote Similarity	0.6753	NPC66936
Remote Similarity	0.6736	NPC22079
Remote Similarity	0.6733	NPC277157
Remote Similarity	0.6715	NPC226143
Remote Similarity	0.6711	NPC301760
Remote Similarity	0.6687	NPC478182
Remote Similarity	0.6667	NPC254798
Remote Similarity	0.6667	NPC478186
Remote Similarity	0.6644	NPC313352
Remote Similarity	0.6644	NPC243162
Remote Similarity	0.6644	NPC207554
Remote Similarity	0.6642	NPC220698
Remote Similarity	0.6626	NPC194411
Remote Similarity	0.6625	NPC194881
Remote Similarity	0.6625	NPC476231
Remote Similarity	0.6624	NPC476219
Remote Similarity	0.6623	NPC63157
Remote Similarity	0.6623	NPC473868
Remote Similarity	0.6621	NPC207428
Remote Similarity	0.6619	NPC215519
Remote Similarity	0.6604	NPC276085
Remote Similarity	0.6604	NPC56765
Remote Similarity	0.6601	NPC469525
Remote Similarity	0.66	NPC88097
Remote Similarity	0.6585	NPC355
Remote Similarity	0.6581	NPC37548
Remote Similarity	0.6577	NPC150259
Remote Similarity	0.6577	NPC125746
Remote Similarity	0.6565	NPC434
Remote Similarity	0.6561	NPC200214
Remote Similarity	0.6557	NPC78154
Remote Similarity	0.6556	NPC59084
Remote Similarity	0.6556	NPC2949
Remote Similarity	0.6554	NPC198988
Remote Similarity	0.6547	NPC317564
Remote Similarity	0.6543	NPC195507
Remote Similarity	0.6543	NPC2165
Remote Similarity	0.6541	NPC222029
Remote Similarity	0.6538	NPC206592
Remote Similarity	0.6533	NPC169433
Remote Similarity	0.6525	NPC328683
Remote Similarity	0.6525	NPC283130
Remote Similarity	0.6519	NPC476297
Remote Similarity	0.6516	NPC21605
Remote Similarity	0.651	NPC325252
Remote Similarity	0.6508	NPC472258
Remote Similarity	0.6506	NPC37423
Remote Similarity	0.6506	NPC275305
Remote Similarity	0.6504	NPC470926
Remote Similarity	0.6503	NPC250476
Remote Similarity	0.65	NPC475990
Remote Similarity	0.65	NPC41257
Remote Similarity	0.65	NPC293487
Remote Similarity	0.6494	NPC204141
Remote Similarity	0.6491	NPC307396
Remote Similarity	0.649	NPC312092
Remote Similarity	0.6489	NPC473498
Remote Similarity	0.6488	NPC176199
Remote Similarity	0.6488	NPC215795
Remote Similarity	0.6481	NPC472587
Remote Similarity	0.6479	NPC46358
Remote Similarity	0.6474	NPC187951
Remote Similarity	0.6474	NPC473329
Remote Similarity	0.6463	NPC475450
Remote Similarity	0.6462	NPC275467
Remote Similarity	0.6456	NPC471132
Remote Similarity	0.6456	NPC200743
Remote Similarity	0.6453	NPC141612
Remote Similarity	0.6453	NPC17273
Remote Similarity	0.6453	NPC135601
Remote Similarity	0.6452	NPC212799
Remote Similarity	0.6446	NPC161861
Remote Similarity	0.6442	NPC471130
Remote Similarity	0.6438	NPC286427
Remote Similarity	0.6438	NPC231382
Remote Similarity	0.6434	NPC239854
Remote Similarity	0.6433	NPC40070
Remote Similarity	0.6429	NPC179605
Remote Similarity	0.6429	NPC14325
Remote Similarity	0.6429	NPC242556
Remote Similarity	0.6429	NPC68354
Remote Similarity	0.6429	NPC116519
Remote Similarity	0.6429	NPC28848
Remote Similarity	0.6429	NPC279385
Remote Similarity	0.6424	NPC65080
Remote Similarity	0.6415	NPC470507
Remote Similarity	0.6415	NPC38736
Remote Similarity	0.6414	NPC150863
Remote Similarity	0.641	NPC477134
Remote Similarity	0.6405	NPC469537
Remote Similarity	0.6402	NPC478183
Remote Similarity	0.64	NPC218268
Remote Similarity	0.6385	NPC474430
Remote Similarity	0.6383	NPC103292
Remote Similarity	0.6382	NPC73767
Remote Similarity	0.638	NPC478184
Remote Similarity	0.638	NPC271797
Remote Similarity	0.638	NPC21174
Remote Similarity	0.6375	NPC94167
Remote Similarity	0.6375	NPC172937
Remote Similarity	0.6375	NPC84317
Remote Similarity	0.6375	NPC285469
Remote Similarity	0.6364	NPC63047
Remote Similarity	0.6364	NPC475248
Remote Similarity	0.6358	NPC215584
Remote Similarity	0.6358	NPC255229
Remote Similarity	0.6358	NPC81229
Remote Similarity	0.6358	NPC44773
Remote Similarity	0.6353	NPC91179
Remote Similarity	0.6352	NPC295021
Remote Similarity	0.6346	NPC143872
Remote Similarity	0.6345	NPC250361
Remote Similarity	0.634	NPC469768
Remote Similarity	0.634	NPC469779
Remote Similarity	0.634	NPC469767
Remote Similarity	0.634	NPC469780
Remote Similarity	0.634	NPC469783
Remote Similarity	0.634	NPC469784
Remote Similarity	0.634	NPC469761
Remote Similarity	0.6338	NPC39818
Remote Similarity	0.6335	NPC299594
Remote Similarity	0.6329	NPC243756
Remote Similarity	0.6329	NPC154602
Remote Similarity	0.6327	NPC473587
Remote Similarity	0.6325	NPC91895
Remote Similarity	0.632	NPC108800
Remote Similarity	0.6319	NPC478185
Remote Similarity	0.6319	NPC88970
Remote Similarity	0.6309	NPC473930
Remote Similarity	0.6309	NPC162417
Remote Similarity	0.6309	NPC316104
Remote Similarity	0.6299	NPC469766
Remote Similarity	0.6299	NPC308197
Remote Similarity	0.6296	NPC474880
Remote Similarity	0.6296	NPC221786

Drug Structure

NPD2840 OpenBabel08211702562D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012618
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	278.14
ALogP	-0.174
MLogP	3.11
XLogP	5.774
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	32.67
RO5 Violation	1