NPASS drugs

Drug Information

Drug ID:	NPD4622
Drug Name:	Methantheline
Molecular Formula:	C21H26NO3
Canonical SMILES:	CC[N+](CCOC(=O)C1c2ccccc2Oc2c1cccc2)(CC)C
Standard InCHI:	InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1
Standard InCHIKey:	GZHFODJQISUKAY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4622

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	127
0.1-0.2	822
0.2-0.3	2120
0.3-0.4	6732
0.4-0.5	6567
0.5-0.6	5020
0.6-0.7	9156
0.7-0.8	346
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7926	NPC255253
Intermediate Similarity	0.7826	NPC161322
Intermediate Similarity	0.782	NPC234956
Intermediate Similarity	0.7778	NPC326801
Intermediate Similarity	0.7752	NPC233238
Intermediate Similarity	0.7744	NPC293424
Intermediate Similarity	0.7737	NPC107846
Intermediate Similarity	0.7669	NPC45104
Intermediate Similarity	0.766	NPC2989
Intermediate Similarity	0.766	NPC475102

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4622 OpenBabel08211705262D 25 27 0 0 0 0 0 0 0 0999 V2000 -1.5000 -0.8660 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 0.0000 1.0000 0.0000 C 0 0 0 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 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 M CHG 1 22 1 M END $$$$

External Identifiers

TTD	DAP001109
DrugBank	DB00940
ChEMBL	CHEMBL1201264
IUPHAR/BPS
PharmaGKB	PA164747037
KEGG Drug
PubChem CID	4097
ChEBI	6817
CAS Number	5818-17-7

Drug Properties

Molecular Weight	340.19
ALogP	-1.0029
MLogP	3.33
XLogP	4.513
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	35.53
RO5 Violation	0