NPASS drugs

Drug Information

Drug ID:	NPD2695
Drug Name:	Anisotropine Methylbromide
Molecular Formula:	C17H32NO2.BrH
Canonical SMILES:	CCCC(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C)CCC.[Br-]
Standard InCHI:	InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+;
Standard InCHIKey:	QSFKGMJOKUZAJM-CNKDKAJDSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2695

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	46
0.1-0.2	1147
0.2-0.3	14831
0.3-0.4	10440
0.4-0.5	3840
0.5-0.6	530
0.6-0.7	50
0.7-0.8	5
0.8-0.85	1
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8438	NPC319991
Intermediate Similarity	0.7564	NPC216090
Intermediate Similarity	0.7532	NPC233108
Intermediate Similarity	0.7531	NPC277918
Intermediate Similarity	0.7176	NPC322966
Intermediate Similarity	0.7013	NPC208657
Remote Similarity	0.6854	NPC469998
Remote Similarity	0.6739	NPC472736
Remote Similarity	0.6667	NPC473741
Remote Similarity	0.6667	NPC477145

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Drug Structure

NPD2695 OpenBabel08211702172D 21 21 0 0 1 0 0 0 0 0999 V2000 4.7377 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 3.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 2.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -2.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -1.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 0.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -2.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.2407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8774 2.1067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8774 0.3746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3399 -3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 2.1067 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4904 -2.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -4.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 -3.3634 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 9 1 1 0 0 0 14 18 1 0 0 0 0 15 10 1 1 0 0 0 15 18 1 0 0 0 0 16 20 1 1 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 M CHG 2 18 1 21 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	282.24
ALogP	-2.7405
MLogP	3
XLogP	3.848
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	26.3
RO5 Violation	0