NPASS drugs

Drug Information

Drug ID:	NPD3002
Drug Name:
Molecular Formula:	C18H22N2O
Canonical SMILES:	OC(C1CCCCC1)CC1c2ccccc2c2n1cnc2
Standard InCHI:	InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2
Standard InCHIKey:	YTRRAUACYORZLX-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3002

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	322
0.1-0.2	1745
0.2-0.3	12498
0.3-0.4	11490
0.4-0.5	2232
0.5-0.6	1587
0.6-0.7	920
0.7-0.8	96
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	0.779	NPC317054
Intermediate Similarity	0.7487	NPC95783
Intermediate Similarity	0.7475	NPC54981
Intermediate Similarity	0.7473	NPC201700
Intermediate Similarity	0.7419	NPC326575
Intermediate Similarity	0.7419	NPC151939
Intermediate Similarity	0.7416	NPC469785
Intermediate Similarity	0.7374	NPC469762
Intermediate Similarity	0.7374	NPC54537
Intermediate Similarity	0.7366	NPC24594
Intermediate Similarity	0.7366	NPC472122
Intermediate Similarity	0.7345	NPC469975
Intermediate Similarity	0.7344	NPC472289
Intermediate Similarity	0.734	NPC300688
Intermediate Similarity	0.7327	NPC71238
Intermediate Similarity	0.7324	NPC69843
Intermediate Similarity	0.7312	NPC469938
Intermediate Similarity	0.7312	NPC275305
Intermediate Similarity	0.7312	NPC37423
Intermediate Similarity	0.7308	NPC311276
Intermediate Similarity	0.7304	NPC320968
Intermediate Similarity	0.7278	NPC129721
Intermediate Similarity	0.7273	NPC203754
Intermediate Similarity	0.7273	NPC150048
Intermediate Similarity	0.7263	NPC48938
Intermediate Similarity	0.7249	NPC187827
Intermediate Similarity	0.7249	NPC472105
Intermediate Similarity	0.7234	NPC68354
Intermediate Similarity	0.7234	NPC59269
Intermediate Similarity	0.7233	NPC282247
Intermediate Similarity	0.7228	NPC49954
Intermediate Similarity	0.7228	NPC474561
Intermediate Similarity	0.7228	NPC54988
Intermediate Similarity	0.7213	NPC40779
Intermediate Similarity	0.7207	NPC259644
Intermediate Similarity	0.7207	NPC469765
Intermediate Similarity	0.7207	NPC25008
Intermediate Similarity	0.7207	NPC469763
Intermediate Similarity	0.7207	NPC469786
Intermediate Similarity	0.7207	NPC73952
Intermediate Similarity	0.7207	NPC469760
Intermediate Similarity	0.72	NPC475506
Intermediate Similarity	0.7196	NPC133261
Intermediate Similarity	0.7196	NPC176199
Intermediate Similarity	0.7196	NPC215795
Intermediate Similarity	0.7189	NPC63751
Intermediate Similarity	0.7188	NPC62510
Intermediate Similarity	0.7184	NPC471603
Intermediate Similarity	0.7175	NPC470111
Intermediate Similarity	0.7173	NPC472109
Intermediate Similarity	0.7173	NPC472110
Intermediate Similarity	0.7167	NPC211572
Intermediate Similarity	0.7167	NPC80597
Intermediate Similarity	0.7167	NPC70922
Intermediate Similarity	0.7167	NPC75540
Intermediate Similarity	0.7167	NPC212376
Intermediate Similarity	0.7164	NPC155143
Intermediate Similarity	0.7158	NPC15840
Intermediate Similarity	0.7158	NPC16659
Intermediate Similarity	0.7158	NPC470203
Intermediate Similarity	0.7151	NPC194411
Intermediate Similarity	0.715	NPC54744
Intermediate Similarity	0.7143	NPC300238
Intermediate Similarity	0.7136	NPC473640
Intermediate Similarity	0.7135	NPC160105
Intermediate Similarity	0.7129	NPC238945
Intermediate Similarity	0.7127	NPC51054
Intermediate Similarity	0.712	NPC233936
Intermediate Similarity	0.7105	NPC265710
Intermediate Similarity	0.7104	NPC470204
Intermediate Similarity	0.7104	NPC279918
Intermediate Similarity	0.7098	NPC15102
Intermediate Similarity	0.7098	NPC188387
Intermediate Similarity	0.7098	NPC163421
Intermediate Similarity	0.7094	NPC473376
Intermediate Similarity	0.7083	NPC19679
Intermediate Similarity	0.7077	NPC213629
Intermediate Similarity	0.7074	NPC472123
Intermediate Similarity	0.7074	NPC314603
Intermediate Similarity	0.7068	NPC24864
Intermediate Similarity	0.7065	NPC282231
Intermediate Similarity	0.7053	NPC242923
Intermediate Similarity	0.7049	NPC92796
Intermediate Similarity	0.7049	NPC135141
Intermediate Similarity	0.7049	NPC230869
Intermediate Similarity	0.7043	NPC49217
Intermediate Similarity	0.7039	NPC282531
Intermediate Similarity	0.7037	NPC329688
Intermediate Similarity	0.7037	NPC189812
Intermediate Similarity	0.7027	NPC478182
Intermediate Similarity	0.7027	NPC102423
Intermediate Similarity	0.7027	NPC194640
Intermediate Similarity	0.7015	NPC100321
Intermediate Similarity	0.7005	NPC317430
Intermediate Similarity	0.7005	NPC117244
Intermediate Similarity	0.7005	NPC473763
Remote Similarity	0.6996	NPC39092
Remote Similarity	0.6995	NPC139291
Remote Similarity	0.6995	NPC472108
Remote Similarity	0.699	NPC116555
Remote Similarity	0.6983	NPC114209
Remote Similarity	0.6974	NPC94752
Remote Similarity	0.6974	NPC474707
Remote Similarity	0.6973	NPC225018
Remote Similarity	0.697	NPC473342
Remote Similarity	0.697	NPC477167
Remote Similarity	0.6968	NPC164664
Remote Similarity	0.6966	NPC314372
Remote Similarity	0.6965	NPC265576
Remote Similarity	0.6963	NPC240088
Remote Similarity	0.6963	NPC64436
Remote Similarity	0.6963	NPC473380
Remote Similarity	0.6957	NPC223791
Remote Similarity	0.6957	NPC293487
Remote Similarity	0.6957	NPC107077
Remote Similarity	0.6957	NPC162860
Remote Similarity	0.6954	NPC150259
Remote Similarity	0.6942	NPC166492
Remote Similarity	0.6942	NPC473362
Remote Similarity	0.6939	NPC254762
Remote Similarity	0.6939	NPC472323
Remote Similarity	0.6939	NPC204565
Remote Similarity	0.6935	NPC476446
Remote Similarity	0.6935	NPC474177
Remote Similarity	0.6935	NPC469813
Remote Similarity	0.6935	NPC78375
Remote Similarity	0.693	NPC130570
Remote Similarity	0.6927	NPC213468
Remote Similarity	0.6927	NPC470505
Remote Similarity	0.6927	NPC470500
Remote Similarity	0.692	NPC171393
Remote Similarity	0.692	NPC295452
Remote Similarity	0.6919	NPC81229
Remote Similarity	0.6919	NPC255229
Remote Similarity	0.6919	NPC131718
Remote Similarity	0.6915	NPC229332
Remote Similarity	0.6912	NPC193761
Remote Similarity	0.6911	NPC121903
Remote Similarity	0.6911	NPC280852
Remote Similarity	0.6908	NPC314957
Remote Similarity	0.6907	NPC163055
Remote Similarity	0.6906	NPC53947
Remote Similarity	0.6906	NPC40070
Remote Similarity	0.6904	NPC65215
Remote Similarity	0.6904	NPC173028
Remote Similarity	0.6904	NPC321708
Remote Similarity	0.6895	NPC313791
Remote Similarity	0.6887	NPC267811
Remote Similarity	0.6885	NPC476219
Remote Similarity	0.6885	NPC476297
Remote Similarity	0.6881	NPC212213
Remote Similarity	0.6875	NPC478158
Remote Similarity	0.6872	NPC472294
Remote Similarity	0.6872	NPC284678
Remote Similarity	0.6863	NPC300183
Remote Similarity	0.6863	NPC469308
Remote Similarity	0.6862	NPC478183
Remote Similarity	0.686	NPC54420
Remote Similarity	0.686	NPC256893
Remote Similarity	0.6857	NPC75634
Remote Similarity	0.6856	NPC113626
Remote Similarity	0.6854	NPC190296
Remote Similarity	0.6853	NPC317030
Remote Similarity	0.6853	NPC17059
Remote Similarity	0.6852	NPC64216
Remote Similarity	0.6847	NPC293917
Remote Similarity	0.6845	NPC478184
Remote Similarity	0.6845	NPC317105
Remote Similarity	0.6842	NPC5145
Remote Similarity	0.6837	NPC476341
Remote Similarity	0.6837	NPC471506
Remote Similarity	0.6835	NPC107160
Remote Similarity	0.6835	NPC476492
Remote Similarity	0.6833	NPC288838
Remote Similarity	0.6833	NPC63545
Remote Similarity	0.6831	NPC325903
Remote Similarity	0.6828	NPC122141
Remote Similarity	0.6822	NPC308906
Remote Similarity	0.6821	NPC472104
Remote Similarity	0.6816	NPC133366
Remote Similarity	0.6813	NPC24678
Remote Similarity	0.6813	NPC105818
Remote Similarity	0.6804	NPC156003
Remote Similarity	0.6802	NPC158055
Remote Similarity	0.68	NPC324149
Remote Similarity	0.6798	NPC149708
Remote Similarity	0.6798	NPC239954
Remote Similarity	0.6798	NPC171317
Remote Similarity	0.6798	NPC474916
Remote Similarity	0.6796	NPC201380
Remote Similarity	0.6796	NPC469811
Remote Similarity	0.6796	NPC179787
Remote Similarity	0.6791	NPC478185
Remote Similarity	0.6788	NPC248454
Remote Similarity	0.6787	NPC89987
Remote Similarity	0.6786	NPC108011
Remote Similarity	0.6786	NPC472119
Remote Similarity	0.6786	NPC228835
Remote Similarity	0.6778	NPC159856
Remote Similarity	0.6774	NPC206819

Drug Structure

NPD3002 OpenBabel08211702562D 22 25 0 0 1 0 0 0 0 0999 V2000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 -1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 -0.9938 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1403 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 0.0062 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 -2.2051 2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 2.5670 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 -1.1403 0.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 0.6753 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7984 1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4620 3.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 1.5889 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 -1.8442 1.2921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003673
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	66558287
ChEBI
CAS Number

Drug Properties

Molecular Weight	282.17
ALogP	-1.4948
MLogP	3.11
XLogP	4.548
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	38.05
RO5 Violation	0