NPASS drugs

Drug Information

Drug ID:	NPD2588
Drug Name:	Minaprine Hydrochloride
Molecular Formula:	C17H22N4O.ClH
Canonical SMILES:	Cc1cc(n[nH]c1=NCCN1CCOCC1)c1ccccc1.Cl
Standard InCHI:	InChI=1S/C17H22N4O.ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;/h2-6,13H,7-12H2,1H3,(H,18,20);1H
Standard InCHIKey:	GHKABPDNWHXLHG-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2588

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	139
0.1-0.2	1781
0.2-0.3	10274
0.3-0.4	13516
0.4-0.5	4475
0.5-0.6	674
0.6-0.7	31
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6547	NPC325479
Remote Similarity	0.6378	NPC470127
Remote Similarity	0.6303	NPC7067
Remote Similarity	0.6281	NPC311242
Remote Similarity	0.625	NPC303045
Remote Similarity	0.625	NPC161972
Remote Similarity	0.624	NPC275467
Remote Similarity	0.6195	NPC14326
Remote Similarity	0.6186	NPC476160
Remote Similarity	0.6174	NPC3210
Remote Similarity	0.6142	NPC473498
Remote Similarity	0.6134	NPC226438
Remote Similarity	0.6134	NPC245259
Remote Similarity	0.6119	NPC313449
Remote Similarity	0.6074	NPC220698
Remote Similarity	0.6068	NPC473031
Remote Similarity	0.6066	NPC471320
Remote Similarity	0.6066	NPC471319
Remote Similarity	0.6066	NPC25565
Remote Similarity	0.6047	NPC77294
Remote Similarity	0.6045	NPC470544
Remote Similarity	0.6017	NPC262393
Remote Similarity	0.6016	NPC473501
Remote Similarity	0.6016	NPC472258
Remote Similarity	0.6016	NPC475439
Remote Similarity	0.6015	NPC33742
Remote Similarity	0.6013	NPC321617
Remote Similarity	0.6	NPC316797
Remote Similarity	0.6	NPC470545
Remote Similarity	0.6	NPC24777
Remote Similarity	0.6	NPC192209
Remote Similarity	0.5985	NPC476990
Remote Similarity	0.5984	NPC58674
Remote Similarity	0.5984	NPC224610
Remote Similarity	0.5984	NPC88267
Remote Similarity	0.5984	NPC194390
Remote Similarity	0.5984	NPC113326
Remote Similarity	0.5983	NPC203076
Remote Similarity	0.5971	NPC328683
Remote Similarity	0.5971	NPC283130
Remote Similarity	0.5966	NPC470877
Remote Similarity	0.5956	NPC470546
Remote Similarity	0.5946	NPC163392
Remote Similarity	0.5946	NPC239762
Remote Similarity	0.5942	NPC71684
Remote Similarity	0.5942	NPC202521
Remote Similarity	0.594	NPC296163
Remote Similarity	0.5938	NPC473418
Remote Similarity	0.5926	NPC315276
Remote Similarity	0.5926	NPC239357
Remote Similarity	0.5926	NPC285926
Remote Similarity	0.5926	NPC14672
Remote Similarity	0.5917	NPC159178
Remote Similarity	0.5917	NPC121872
Remote Similarity	0.5917	NPC471307
Remote Similarity	0.5917	NPC172128
Remote Similarity	0.5917	NPC78041
Remote Similarity	0.5917	NPC209764
Remote Similarity	0.5917	NPC74936
Remote Similarity	0.5917	NPC141139
Remote Similarity	0.5902	NPC322040
Remote Similarity	0.5899	NPC252878
Remote Similarity	0.5891	NPC471447
Remote Similarity	0.5882	NPC12429
Remote Similarity	0.5878	NPC77992
Remote Similarity	0.5875	NPC73655
Remote Similarity	0.5874	NPC111428
Remote Similarity	0.5868	NPC470926
Remote Similarity	0.5865	NPC273814
Remote Similarity	0.5857	NPC474082
Remote Similarity	0.5857	NPC46427
Remote Similarity	0.5857	NPC6975
Remote Similarity	0.5857	NPC175726
Remote Similarity	0.5855	NPC314114
Remote Similarity	0.5854	NPC108339
Remote Similarity	0.5852	NPC288232
Remote Similarity	0.5833	NPC473341
Remote Similarity	0.5816	NPC22746
Remote Similarity	0.5814	NPC143516
Remote Similarity	0.5814	NPC211551
Remote Similarity	0.5811	NPC127741
Remote Similarity	0.5804	NPC478079
Remote Similarity	0.5802	NPC164802
Remote Similarity	0.5798	NPC17497
Remote Similarity	0.5798	NPC471638
Remote Similarity	0.5798	NPC305602
Remote Similarity	0.5775	NPC4974
Remote Similarity	0.5775	NPC101719
Remote Similarity	0.5772	NPC471309
Remote Similarity	0.5772	NPC469330
Remote Similarity	0.5772	NPC132636
Remote Similarity	0.5769	NPC130898
Remote Similarity	0.5769	NPC474973
Remote Similarity	0.5769	NPC45033
Remote Similarity	0.5769	NPC474804
Remote Similarity	0.5766	NPC169328
Remote Similarity	0.5764	NPC313722
Remote Similarity	0.576	NPC33168
Remote Similarity	0.5755	NPC200964
Remote Similarity	0.5755	NPC45777
Remote Similarity	0.5755	NPC477061
Remote Similarity	0.5753	NPC246079
Remote Similarity	0.575	NPC1390
Remote Similarity	0.575	NPC62104
Remote Similarity	0.5745	NPC477163
Remote Similarity	0.5734	NPC477937
Remote Similarity	0.5726	NPC104070
Remote Similarity	0.5726	NPC329430
Remote Similarity	0.5725	NPC237420
Remote Similarity	0.5725	NPC310467
Remote Similarity	0.5714	NPC314192
Remote Similarity	0.5705	NPC68865
Remote Similarity	0.5705	NPC471265
Remote Similarity	0.5705	NPC471264
Remote Similarity	0.5704	NPC474544
Remote Similarity	0.5704	NPC1986
Remote Similarity	0.5704	NPC35850
Remote Similarity	0.5704	NPC222466
Remote Similarity	0.5704	NPC187036
Remote Similarity	0.5704	NPC276949
Remote Similarity	0.5694	NPC319766
Remote Similarity	0.5691	NPC265521
Remote Similarity	0.569	NPC231986
Remote Similarity	0.5687	NPC84317
Remote Similarity	0.5676	NPC141050
Remote Similarity	0.5667	NPC178662
Remote Similarity	0.5667	NPC92784
Remote Similarity	0.5667	NPC470884
Remote Similarity	0.5667	NPC476133
Remote Similarity	0.5667	NPC98424
Remote Similarity	0.5664	NPC474479
Remote Similarity	0.5658	NPC161069
Remote Similarity	0.5655	NPC473322
Remote Similarity	0.5655	NPC469666
Remote Similarity	0.5649	NPC327481
Remote Similarity	0.5645	NPC474974
Remote Similarity	0.5643	NPC326232
Remote Similarity	0.5639	NPC292758
Remote Similarity	0.5639	NPC65855
Remote Similarity	0.5638	NPC29650
Remote Similarity	0.563	NPC474584
Remote Similarity	0.5629	NPC307357
Remote Similarity	0.5629	NPC268841
Remote Similarity	0.5629	NPC46098
Remote Similarity	0.5625	NPC469457
Remote Similarity	0.5625	NPC476249
Remote Similarity	0.5621	NPC315283
Remote Similarity	0.5621	NPC314388
Remote Similarity	0.5621	NPC52748
Remote Similarity	0.562	NPC197470
Remote Similarity	0.562	NPC325441
Remote Similarity	0.5617	NPC471527
Remote Similarity	0.5616	NPC9856
Remote Similarity	0.5612	NPC264580
Remote Similarity	0.561	NPC22883
Remote Similarity	0.561	NPC5719
Remote Similarity	0.561	NPC217804
Remote Similarity	0.561	NPC210377
Remote Similarity	0.5605	NPC475168
Remote Similarity	0.5605	NPC7817
Remote Similarity	0.5603	NPC192623
Remote Similarity	0.5603	NPC273830
Remote Similarity	0.56	NPC138365

Drug Structure

NPD2588 OpenBabel08211702172D 24 25 0 0 0 0 0 0 0 0999 V2000 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 0.2942 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 3 0 0 0 17 20 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	298.18
ALogP	-0.0702
MLogP	2.78
XLogP	3.27
HDA	5
HBD	1
Rotatable Bonds	5
TPSA	49.22
RO5 Violation	0