NPASS drugs

Drug Information

Drug ID:	NPD4118
Drug Name:
Molecular Formula:	C20H26N2O
Canonical SMILES:	CCC1CC2CN3C1C(C2)c1[nH]c2c(c1CC3)cc(cc2)OC
Standard InCHI:	InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3
Standard InCHIKey:	HSIBGVUMFOSJPD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4118

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	447
0.1-0.2	2520
0.2-0.3	9795
0.3-0.4	5430
0.4-0.5	8770
0.5-0.6	2098
0.6-0.7	1360
0.7-0.8	390
0.8-0.85	59
0.85-0.9	16
0.9-0.95	4
0.95-1	1

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	0.9831	NPC329793
High Similarity	0.9462	NPC471304
High Similarity	0.9396	NPC329747
High Similarity	0.9211	NPC478074
High Similarity	0.9119	NPC96321
High Similarity	0.8989	NPC176127
High Similarity	0.8947	NPC475910
High Similarity	0.875	NPC92111
High Similarity	0.8711	NPC208284
High Similarity	0.8696	NPC76748

Showing 1 to 10 of 200 entries

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Drug Structure

NPD4118 OpenBabel08211704332D 24 28 0 0 1 0 0 0 0 0999 V2000 -0.8371 2.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4813 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 2.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 2.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1321 1.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 1.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 0.5679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3784 1.5326 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7493 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 1.7370 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0172 2.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 1.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 0.9839 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0662 2.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6153 0.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 3.4522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000010
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9821813
ChEBI
CAS Number

Drug Properties

Molecular Weight	310.20
ALogP	-1.2608
MLogP	3.33
XLogP	3.58
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	28.26
RO5 Violation	0