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

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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

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