NPASS drugs

Drug Information

Drug ID:	NPD4492
Drug Name:	Moxifloxacin Hydrochloride
Molecular Formula:	C21H24FN3O4.ClH
Canonical SMILES:	COc1c(N2C[C@@H]3[C@H](C2)CCCN3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1.Cl
Standard InCHI:	InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/t11-,16+;/m0./s1
Standard InCHIKey:	IDIIJJHBXUESQI-DFIJPDEKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4492

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	261
0.1-0.2	1516
0.2-0.3	6502
0.3-0.4	6457
0.4-0.5	11526
0.5-0.6	4069
0.6-0.7	521
0.7-0.8	35
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
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
High Similarity	0.9077	NPC329567
High Similarity	0.9077	NPC330683
Intermediate Similarity	0.8	NPC292265
Intermediate Similarity	0.7707	NPC138615
Intermediate Similarity	0.7707	NPC265642
Intermediate Similarity	0.7707	NPC132874
Intermediate Similarity	0.7707	NPC218733
Intermediate Similarity	0.7703	NPC195787
Intermediate Similarity	0.7703	NPC246140
Intermediate Similarity	0.7667	NPC478075
Intermediate Similarity	0.7588	NPC314659
Intermediate Similarity	0.7538	NPC197335
Intermediate Similarity	0.7512	NPC316141
Intermediate Similarity	0.7475	NPC87391
Intermediate Similarity	0.7429	NPC469732
Intermediate Similarity	0.7393	NPC1464
Intermediate Similarity	0.736	NPC318183
Intermediate Similarity	0.7282	NPC5630
Intermediate Similarity	0.72	NPC115588
Intermediate Similarity	0.7163	NPC22476
Intermediate Similarity	0.7156	NPC474366
Intermediate Similarity	0.7156	NPC269449
Intermediate Similarity	0.7143	NPC257763
Intermediate Similarity	0.7124	NPC122886
Intermediate Similarity	0.7123	NPC112937
Intermediate Similarity	0.7108	NPC270301
Intermediate Similarity	0.7091	NPC119722
Intermediate Similarity	0.7083	NPC87714
Intermediate Similarity	0.7082	NPC151171
Intermediate Similarity	0.7081	NPC203628
Intermediate Similarity	0.7048	NPC19175
Intermediate Similarity	0.7042	NPC100863
Intermediate Similarity	0.704	NPC126556
Intermediate Similarity	0.7028	NPC303214
Intermediate Similarity	0.7024	NPC116096
Intermediate Similarity	0.7023	NPC232600
Intermediate Similarity	0.7018	NPC212123
Intermediate Similarity	0.7005	NPC475147
Remote Similarity	0.6996	NPC154922
Remote Similarity	0.6996	NPC234772
Remote Similarity	0.6982	NPC30749
Remote Similarity	0.6978	NPC222046
Remote Similarity	0.6964	NPC195636
Remote Similarity	0.6951	NPC176113
Remote Similarity	0.6942	NPC472163
Remote Similarity	0.6938	NPC21425
Remote Similarity	0.6936	NPC301501
Remote Similarity	0.6933	NPC77777
Remote Similarity	0.6923	NPC291173
Remote Similarity	0.6919	NPC93653
Remote Similarity	0.6903	NPC475609
Remote Similarity	0.6878	NPC475133
Remote Similarity	0.6872	NPC476069
Remote Similarity	0.6872	NPC474059
Remote Similarity	0.6867	NPC139373
Remote Similarity	0.6861	NPC127996
Remote Similarity	0.6861	NPC305542
Remote Similarity	0.6853	NPC223242
Remote Similarity	0.6849	NPC113455
Remote Similarity	0.6849	NPC469451
Remote Similarity	0.6842	NPC7560
Remote Similarity	0.6842	NPC128476
Remote Similarity	0.6837	NPC41488
Remote Similarity	0.6837	NPC316282
Remote Similarity	0.6835	NPC469450
Remote Similarity	0.683	NPC114468
Remote Similarity	0.6829	NPC8467
Remote Similarity	0.6818	NPC477161
Remote Similarity	0.6816	NPC218303
Remote Similarity	0.681	NPC262725
Remote Similarity	0.68	NPC189661
Remote Similarity	0.68	NPC148391
Remote Similarity	0.6792	NPC329932
Remote Similarity	0.6786	NPC470481
Remote Similarity	0.6786	NPC470482
Remote Similarity	0.6784	NPC301163
Remote Similarity	0.6778	NPC469452
Remote Similarity	0.6769	NPC241392
Remote Similarity	0.6767	NPC13249
Remote Similarity	0.6767	NPC471513
Remote Similarity	0.6763	NPC120239
Remote Similarity	0.6754	NPC288110
Remote Similarity	0.6737	NPC160113
Remote Similarity	0.6737	NPC476220
Remote Similarity	0.6731	NPC85613
Remote Similarity	0.6731	NPC166169
Remote Similarity	0.6731	NPC283810
Remote Similarity	0.6731	NPC5167
Remote Similarity	0.6726	NPC2905
Remote Similarity	0.6716	NPC293458
Remote Similarity	0.6714	NPC97584
Remote Similarity	0.6711	NPC184408
Remote Similarity	0.6711	NPC134702
Remote Similarity	0.6711	NPC87560
Remote Similarity	0.6709	NPC477397
Remote Similarity	0.67	NPC472114
Remote Similarity	0.67	NPC472115
Remote Similarity	0.6698	NPC14994
Remote Similarity	0.6696	NPC76478
Remote Similarity	0.6696	NPC118189
Remote Similarity	0.6681	NPC131977
Remote Similarity	0.6681	NPC314702
Remote Similarity	0.6681	NPC231924
Remote Similarity	0.6667	NPC469815
Remote Similarity	0.6667	NPC469816
Remote Similarity	0.6667	NPC223595
Remote Similarity	0.6667	NPC167724
Remote Similarity	0.6667	NPC198401
Remote Similarity	0.6667	NPC224970
Remote Similarity	0.6653	NPC208522
Remote Similarity	0.6652	NPC476436
Remote Similarity	0.6652	NPC285254
Remote Similarity	0.665	NPC299582
Remote Similarity	0.6638	NPC195120
Remote Similarity	0.6638	NPC182853
Remote Similarity	0.6636	NPC45389
Remote Similarity	0.6636	NPC170333
Remote Similarity	0.6635	NPC302235
Remote Similarity	0.6635	NPC127082
Remote Similarity	0.6625	NPC304837
Remote Similarity	0.6625	NPC476258
Remote Similarity	0.6622	NPC268077
Remote Similarity	0.6622	NPC25961
Remote Similarity	0.6617	NPC36495
Remote Similarity	0.6617	NPC193410
Remote Similarity	0.6608	NPC268223
Remote Similarity	0.6607	NPC285192
Remote Similarity	0.6605	NPC25401
Remote Similarity	0.6605	NPC1820
Remote Similarity	0.6596	NPC274640
Remote Similarity	0.659	NPC230313
Remote Similarity	0.6584	NPC248117
Remote Similarity	0.658	NPC472099
Remote Similarity	0.658	NPC157983
Remote Similarity	0.658	NPC118154
Remote Similarity	0.6578	NPC477160
Remote Similarity	0.6577	NPC41216
Remote Similarity	0.6577	NPC207971
Remote Similarity	0.6575	NPC71124
Remote Similarity	0.6571	NPC70092
Remote Similarity	0.657	NPC477395
Remote Similarity	0.657	NPC469722
Remote Similarity	0.6567	NPC123241
Remote Similarity	0.6567	NPC61013
Remote Similarity	0.656	NPC125924
Remote Similarity	0.6553	NPC473458
Remote Similarity	0.6553	NPC472118
Remote Similarity	0.6553	NPC478078
Remote Similarity	0.6553	NPC257851
Remote Similarity	0.6547	NPC301292
Remote Similarity	0.6547	NPC313112
Remote Similarity	0.6544	NPC203972
Remote Similarity	0.6535	NPC39500
Remote Similarity	0.653	NPC161804
Remote Similarity	0.6529	NPC148889
Remote Similarity	0.6528	NPC28510
Remote Similarity	0.6524	NPC99043
Remote Similarity	0.6524	NPC218594
Remote Similarity	0.6522	NPC471197
Remote Similarity	0.6516	NPC138830
Remote Similarity	0.6515	NPC144691
Remote Similarity	0.6513	NPC476429
Remote Similarity	0.6513	NPC49547
Remote Similarity	0.6509	NPC470317
Remote Similarity	0.6509	NPC159963
Remote Similarity	0.6507	NPC316297
Remote Similarity	0.6507	NPC314817
Remote Similarity	0.6507	NPC66191
Remote Similarity	0.6505	NPC33507
Remote Similarity	0.6498	NPC114039
Remote Similarity	0.6498	NPC206109
Remote Similarity	0.6494	NPC471198
Remote Similarity	0.6489	NPC198160
Remote Similarity	0.6483	NPC470480
Remote Similarity	0.6482	NPC314223
Remote Similarity	0.6476	NPC186669
Remote Similarity	0.6473	NPC163829
Remote Similarity	0.6473	NPC133156
Remote Similarity	0.6466	NPC288987
Remote Similarity	0.6465	NPC473815
Remote Similarity	0.6463	NPC321166
Remote Similarity	0.6461	NPC475844
Remote Similarity	0.6459	NPC469726
Remote Similarity	0.6459	NPC329338
Remote Similarity	0.6456	NPC194740
Remote Similarity	0.6455	NPC90967
Remote Similarity	0.6453	NPC144452
Remote Similarity	0.6452	NPC67401
Remote Similarity	0.6449	NPC477393
Remote Similarity	0.6447	NPC295479
Remote Similarity	0.6447	NPC220241
Remote Similarity	0.644	NPC185172
Remote Similarity	0.6439	NPC204867
Remote Similarity	0.6438	NPC243626
Remote Similarity	0.6435	NPC118228
Remote Similarity	0.6429	NPC203202
Remote Similarity	0.6429	NPC264482
Remote Similarity	0.6426	NPC314222
Remote Similarity	0.6426	NPC196449
Remote Similarity	0.6422	NPC96321

Drug Structure

NPD4492 OpenBabel08211705262D 32 35 0 0 1 0 0 0 0 0999 V2000 3.7709 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -4.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7709 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -3.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2709 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2709 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7709 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2709 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 -5.8301 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -4.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 -2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -4.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 -0.4731 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7709 -2.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 6 23 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 14 2 0 0 0 0 9 25 1 0 0 0 0 10 24 1 0 0 0 0 11 3 1 6 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 10 1 6 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 26 2 0 0 0 0 20 29 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 23 31 1 0 0 0 0 28 32 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	401.18
ALogP	-1.699
MLogP	2.89
XLogP	2.319
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	82.11
RO5 Violation	0