NPASS drugs

Drug Information

Drug ID:	NPD3155
Drug Name:
Molecular Formula:	C18H29N3O2
Canonical SMILES:	OC(=NC1CCN(CC1)C(=O)C)NC12CC3CC(C2)CC(C1)C3
Standard InCHI:	InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)
Standard InCHIKey:	HUDQLWBKJOMXSZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3155

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	61
0.1-0.2	9700
0.2-0.3	16443
0.3-0.4	4084
0.4-0.5	520
0.5-0.6	75
0.6-0.7	7
0.7-0.8	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6744	NPC25110
Remote Similarity	0.6404	NPC39308
Remote Similarity	0.6353	NPC120167
Remote Similarity	0.6353	NPC473442
Remote Similarity	0.6	NPC57163
Remote Similarity	0.6	NPC110136
Remote Similarity	0.6	NPC116881
Remote Similarity	0.5979	NPC43308
Remote Similarity	0.5876	NPC56107
Remote Similarity	0.5862	NPC48448
Remote Similarity	0.5862	NPC290231
Remote Similarity	0.5862	NPC206241
Remote Similarity	0.5862	NPC68043
Remote Similarity	0.5862	NPC266383
Remote Similarity	0.5862	NPC245223
Remote Similarity	0.5862	NPC271803
Remote Similarity	0.5862	NPC180401
Remote Similarity	0.5714	NPC89921
Remote Similarity	0.5714	NPC80447
Remote Similarity	0.5714	NPC475188
Remote Similarity	0.5684	NPC90150
Remote Similarity	0.5682	NPC124384
Remote Similarity	0.5619	NPC472736
Remote Similarity	0.5612	NPC34811

Drug Structure

NPD3155 OpenBabel08211702562D 25 28 0 0 1 0 0 0 0 0999 V2000 -1.5879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -1.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -0.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 0.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -0.2250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0244 -0.6733 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7317 -0.3806 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5879 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 -2.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5762 0.9997 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3818 -1.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -2.7502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 1.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -2.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -3.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 -3.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 21 1 0 0 0 0 12 22 2 0 0 0 0 16 19 1 0 0 0 0 17 19 2 3 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001841
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	12000797
ChEBI
CAS Number

Drug Properties

Molecular Weight	319.23
ALogP	-2.2435
MLogP	2.89
XLogP	3.159
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	64.93
RO5 Violation	0