NPASS drugs

Drug Information

Drug ID:	NPD3763
Drug Name:
Molecular Formula:	C20H14NO4
Canonical SMILES:	C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2
Standard InCHI:	InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
Standard InCHIKey:	INVGWHRKADIJHF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3763

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	539
0.1-0.2	2345
0.2-0.3	9265
0.3-0.4	4091
0.4-0.5	10085
0.5-0.6	2966
0.6-0.7	1303
0.7-0.8	244
0.8-0.85	26
0.85-0.9	11
0.9-0.95	8
0.95-1	7

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
High Similarity	1.0	NPC46451
High Similarity	0.9846	NPC23614
High Similarity	0.9846	NPC100079
High Similarity	0.9794	NPC235076
High Similarity	0.9641	NPC271215
High Similarity	0.9641	NPC149471
High Similarity	0.9588	NPC188420
High Similarity	0.9453	NPC118121
High Similarity	0.9254	NPC204446
High Similarity	0.9196	NPC171409

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD3763 OpenBabel08211704332D 25 30 0 0 0 0 0 0 0 0999 V2000 -4.2459 -1.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3803 -4.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5354 -4.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -3.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -2.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 -4.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 -2.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4150 -3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 -4.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 -2.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5354 -3.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 -3.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 -4.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9143 -3.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3803 -2.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -1.9496 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8446 -1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8418 -4.6890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8418 -3.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 15 2 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 22 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 20 25 1 0 0 0 0 M CHG 1 21 1 M END $$$$

External Identifiers

TTD	DNAP001599
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5154
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.09
ALogP	-1.947
MLogP	3.11
XLogP	3.297
HDA	0
HBD	0
Rotatable Bonds	1
TPSA	40.8
RO5 Violation	0