NPASS drugs

Drug Information

Drug ID:	NPD3064
Drug Name:
Molecular Formula:	C18H24Cl2N2O
Canonical SMILES:	O=C(N1CCCCC1CN1CCCC1)Cc1ccc(c(c1)Cl)Cl
Standard InCHI:	InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2
Standard InCHIKey:	GHCCBWMZKJQGLS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3064

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	190
0.1-0.2	1860
0.2-0.3	9690
0.3-0.4	14790
0.4-0.5	3641
0.5-0.6	644
0.6-0.7	73
0.7-0.8	2
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
Intermediate Similarity	0.7563	NPC473418
Intermediate Similarity	0.7031	NPC113099
Remote Similarity	0.6923	NPC315276
Remote Similarity	0.6923	NPC14672
Remote Similarity	0.6923	NPC285926
Remote Similarity	0.6783	NPC316906
Remote Similarity	0.6716	NPC200964
Remote Similarity	0.6716	NPC27833
Remote Similarity	0.6694	NPC472258
Remote Similarity	0.6667	NPC256452
Remote Similarity	0.6638	NPC305602
Remote Similarity	0.6638	NPC17497
Remote Similarity	0.6587	NPC167336
Remote Similarity	0.6583	NPC71140
Remote Similarity	0.6569	NPC175726
Remote Similarity	0.6569	NPC474082
Remote Similarity	0.6567	NPC220698
Remote Similarity	0.6535	NPC45033
Remote Similarity	0.6515	NPC33742
Remote Similarity	0.6471	NPC302169
Remote Similarity	0.6466	NPC473573
Remote Similarity	0.6454	NPC473322
Remote Similarity	0.6444	NPC320656
Remote Similarity	0.6439	NPC35850
Remote Similarity	0.6439	NPC276949
Remote Similarity	0.6408	NPC200589
Remote Similarity	0.6391	NPC471318
Remote Similarity	0.637	NPC470545
Remote Similarity	0.6364	NPC255447
Remote Similarity	0.6357	NPC55529
Remote Similarity	0.6331	NPC6975
Remote Similarity	0.6324	NPC470546
Remote Similarity	0.6296	NPC470544
Remote Similarity	0.6261	NPC231986
Remote Similarity	0.6259	NPC325599
Remote Similarity	0.6241	NPC79698
Remote Similarity	0.624	NPC322598
Remote Similarity	0.623	NPC473661
Remote Similarity	0.6212	NPC313981
Remote Similarity	0.6207	NPC473962
Remote Similarity	0.6207	NPC257390
Remote Similarity	0.6187	NPC71684
Remote Similarity	0.6187	NPC202521
Remote Similarity	0.6183	NPC77294
Remote Similarity	0.6179	NPC474974
Remote Similarity	0.617	NPC222466
Remote Similarity	0.6154	NPC473498
Remote Similarity	0.6143	NPC317474
Remote Similarity	0.6143	NPC84281
Remote Similarity	0.6143	NPC213126
Remote Similarity	0.6143	NPC169485
Remote Similarity	0.6143	NPC291027
Remote Similarity	0.6127	NPC101719
Remote Similarity	0.6122	NPC248283
Remote Similarity	0.6115	NPC476990
Remote Similarity	0.6111	NPC111428
Remote Similarity	0.6058	NPC239357
Remote Similarity	0.6047	NPC471310
Remote Similarity	0.6028	NPC252878
Remote Similarity	0.6027	NPC130309
Remote Similarity	0.6027	NPC126458
Remote Similarity	0.6017	NPC474088
Remote Similarity	0.6015	NPC158854
Remote Similarity	0.6014	NPC316104
Remote Similarity	0.6014	NPC162417
Remote Similarity	0.6014	NPC474847
Remote Similarity	0.6	NPC476133
Remote Similarity	0.6	NPC313694
Remote Similarity	0.6	NPC470884
Remote Similarity	0.6	NPC178662
Remote Similarity	0.6	NPC98424
Remote Similarity	0.6	NPC92784
Remote Similarity	0.6	NPC275467
Remote Similarity	0.6	NPC469666
Remote Similarity	0.6	NPC242159
Remote Similarity	0.5987	NPC161069
Remote Similarity	0.5986	NPC46427
Remote Similarity	0.5972	NPC65310
Remote Similarity	0.5972	NPC136453
Remote Similarity	0.5969	NPC329375
Remote Similarity	0.596	NPC469560
Remote Similarity	0.5959	NPC300315
Remote Similarity	0.5954	NPC474559
Remote Similarity	0.5954	NPC476198
Remote Similarity	0.5954	NPC143516
Remote Similarity	0.5933	NPC471123
Remote Similarity	0.5931	NPC71933
Remote Similarity	0.5931	NPC239990
Remote Similarity	0.5931	NPC105114
Remote Similarity	0.5931	NPC152850
Remote Similarity	0.5931	NPC89923
Remote Similarity	0.5921	NPC263493
Remote Similarity	0.5921	NPC469427
Remote Similarity	0.5921	NPC469426
Remote Similarity	0.5921	NPC269398
Remote Similarity	0.592	NPC246757
Remote Similarity	0.592	NPC291070
Remote Similarity	0.5915	NPC26285
Remote Similarity	0.5912	NPC246904
Remote Similarity	0.5909	NPC209509
Remote Similarity	0.5909	NPC474804
Remote Similarity	0.5909	NPC130898
Remote Similarity	0.5909	NPC474973
Remote Similarity	0.5909	NPC471680
Remote Similarity	0.5906	NPC474473
Remote Similarity	0.5887	NPC470926
Remote Similarity	0.5882	NPC471164
Remote Similarity	0.5871	NPC262077
Remote Similarity	0.5867	NPC475318
Remote Similarity	0.5867	NPC474787
Remote Similarity	0.5867	NPC476102
Remote Similarity	0.5867	NPC293377
Remote Similarity	0.5867	NPC9687
Remote Similarity	0.5867	NPC118099
Remote Similarity	0.5867	NPC76785
Remote Similarity	0.5867	NPC49577
Remote Similarity	0.5867	NPC260045
Remote Similarity	0.5867	NPC475598
Remote Similarity	0.5867	NPC79465
Remote Similarity	0.5867	NPC474855
Remote Similarity	0.5867	NPC90194
Remote Similarity	0.5867	NPC151706
Remote Similarity	0.5867	NPC273907
Remote Similarity	0.5867	NPC474811
Remote Similarity	0.585	NPC69496
Remote Similarity	0.5849	NPC66936
Remote Similarity	0.5844	NPC52748
Remote Similarity	0.5844	NPC476978
Remote Similarity	0.5839	NPC287401
Remote Similarity	0.5833	NPC16188
Remote Similarity	0.5833	NPC22746
Remote Similarity	0.5833	NPC138775
Remote Similarity	0.5828	NPC471264
Remote Similarity	0.5828	NPC471265
Remote Similarity	0.5821	NPC473676
Remote Similarity	0.5811	NPC157311
Remote Similarity	0.5806	NPC5620
Remote Similarity	0.58	NPC313352
Remote Similarity	0.5789	NPC89489
Remote Similarity	0.5789	NPC132636
Remote Similarity	0.5789	NPC471447
Remote Similarity	0.5786	NPC476440
Remote Similarity	0.5779	NPC470301
Remote Similarity	0.5772	NPC8761
Remote Similarity	0.5772	NPC207428
Remote Similarity	0.5772	NPC44805
Remote Similarity	0.5767	NPC477887
Remote Similarity	0.5752	NPC239762
Remote Similarity	0.5752	NPC163392
Remote Similarity	0.575	NPC104070
Remote Similarity	0.5735	NPC319579
Remote Similarity	0.5733	NPC245836
Remote Similarity	0.5733	NPC233910
Remote Similarity	0.5724	NPC285394
Remote Similarity	0.5714	NPC319766
Remote Similarity	0.5714	NPC67043
Remote Similarity	0.5705	NPC120251
Remote Similarity	0.5696	NPC471820
Remote Similarity	0.5696	NPC471821
Remote Similarity	0.5695	NPC141050
Remote Similarity	0.5693	NPC181390
Remote Similarity	0.5693	NPC475013
Remote Similarity	0.5692	NPC12730
Remote Similarity	0.5687	NPC233702
Remote Similarity	0.5682	NPC164859
Remote Similarity	0.5671	NPC222029
Remote Similarity	0.5664	NPC316582
Remote Similarity	0.566	NPC283783
Remote Similarity	0.566	NPC2501
Remote Similarity	0.566	NPC129666
Remote Similarity	0.5659	NPC293628
Remote Similarity	0.5659	NPC122493
Remote Similarity	0.5659	NPC10781
Remote Similarity	0.5652	NPC202198
Remote Similarity	0.5652	NPC122590
Remote Similarity	0.5649	NPC307357
Remote Similarity	0.5649	NPC46098
Remote Similarity	0.5649	NPC65408
Remote Similarity	0.5649	NPC268841
Remote Similarity	0.5645	NPC12429
Remote Similarity	0.5641	NPC314388
Remote Similarity	0.5641	NPC9796
Remote Similarity	0.5641	NPC315283
Remote Similarity	0.5636	NPC276085
Remote Similarity	0.5634	NPC228515
Remote Similarity	0.5633	NPC225648
Remote Similarity	0.5633	NPC145113
Remote Similarity	0.5633	NPC329761
Remote Similarity	0.5625	NPC314192
Remote Similarity	0.5625	NPC329430
Remote Similarity	0.5617	NPC473002
Remote Similarity	0.5613	NPC315051
Remote Similarity	0.5612	NPC476048
Remote Similarity	0.5605	NPC322878
Remote Similarity	0.5605	NPC316008
Remote Similarity	0.5605	NPC313867
Remote Similarity	0.5605	NPC315266

Drug Structure

NPD3064 OpenBabel08211702562D 23 25 0 0 1 0 0 0 0 0999 V2000 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 4.4347 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 3.4641 -3.0000 0.0000 C 0 0 3 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 -0.0000 -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 -1.7321 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011413
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11315337
ChEBI
CAS Number

Drug Properties

Molecular Weight	354.13
ALogP	-0.5422
MLogP	2.89
XLogP	3.409
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	23.55
RO5 Violation	0