NPASS drugs

Drug Information

Drug ID:	NPD2271
Drug Name:	C31G
Molecular Formula:	C16H33NO2.C14H31NO
Canonical SMILES:	CCCCCCCCCCCCN(=O)(C)C.CCCCCCCCCCCC[N+](CC(=O)[O-])(C)C
Standard InCHI:	InChI=1S/C16H33NO2.C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-15H2,1-3H3;4-14H2,1-3H3
Standard InCHIKey:	KMCBHFNNVRCAAH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2271

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	55
0.1-0.2	16169
0.2-0.3	12056
0.3-0.4	1929
0.4-0.5	586
0.5-0.6	88
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	0.6905	NPC59650
Remote Similarity	0.6364	NPC8488
Remote Similarity	0.6364	NPC274499
Remote Similarity	0.6364	NPC333075
Remote Similarity	0.6296	NPC329181
Remote Similarity	0.6296	NPC319110
Remote Similarity	0.6	NPC141914
Remote Similarity	0.5957	NPC1591
Remote Similarity	0.5957	NPC229838
Remote Similarity	0.5938	NPC326651
Remote Similarity	0.5938	NPC322319
Remote Similarity	0.5938	NPC325117
Remote Similarity	0.5932	NPC278209
Remote Similarity	0.587	NPC323644
Remote Similarity	0.5857	NPC281154
Remote Similarity	0.5789	NPC471607
Remote Similarity	0.5738	NPC319991
Remote Similarity	0.5714	NPC473035
Remote Similarity	0.5714	NPC326791
Remote Similarity	0.56	NPC471575
Remote Similarity	0.56	NPC471440

Drug Structure

NPD2271 OpenBabel08211701392D 35 33 0 0 0 0 0 0 0 0999 V2000 22.2321 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2321 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7321 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7321 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2321 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2321 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7321 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7321 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2321 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2321 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7321 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7321 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2321 -1.5000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3660 -4.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 20 23 1 0 0 0 0 21 34 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 M CHG 2 17 1 19 -1 M END $$$$

External Identifiers

TTD
DrugBank	DB05398
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	271.25
ALogP	-5.1758
MLogP	2.89
XLogP	4.675
HDA	2
HBD	0
Rotatable Bonds	17
TPSA	40.13
RO5 Violation	1