NPASS drugs

Drug Information

Drug ID:	NPD4494
Drug Name:	Moxifloxacin
Molecular Formula:	C21H24FN3O4
Canonical SMILES:	COc1c(N2C[C@@H]3[C@H](C2)CCCN3)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1
Standard InCHI:	InChI=1S/C21H24FN3O4/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)/t11-,16+/m0/s1
Standard InCHIKey:	FABPRXSRWADJSP-MEDUHNTESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4494

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

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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

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Drug Structure

NPD4494 OpenBabel08211705262D 31 35 0 0 1 0 0 0 0 0999 V2000 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -0.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 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 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 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 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000158
DrugBank	DB00218
ChEMBL	CHEMBL32
IUPHAR/BPS
PharmaGKB	PA450555
KEGG Drug	D08237
PubChem CID	152946
ChEBI	63611
CAS Number	151096-09-2

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