NPASS drugs

Drug Information

Drug ID:	NPD2273
Drug Name:
Molecular Formula:	C16H36N4
Canonical SMILES:	CCNCCCCNC[C@@H]1C[C@H]1NCCCCNCC
Standard InCHI:	InChI=1S/C16H36N4/c1-3-17-9-5-6-11-19-14-15-13-16(15)20-12-8-7-10-18-4-2/h15-20H,3-14H2,1-2H3/t15-,16+/m0/s1
Standard InCHIKey:	HLYYBFGUYAUNNA-JKSUJKDBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2273

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	10773
0.1-0.2	17329
0.2-0.3	2064
0.3-0.4	593
0.4-0.5	100
0.5-0.6	17
0.6-0.7	8
0.7-0.8	6
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
Intermediate Similarity	0.7568	NPC95589
Intermediate Similarity	0.7143	NPC473035
Intermediate Similarity	0.7073	NPC74599
Intermediate Similarity	0.7027	NPC193536
Intermediate Similarity	0.7027	NPC152949
Intermediate Similarity	0.7027	NPC270175
Remote Similarity	0.6923	NPC320889
Remote Similarity	0.6757	NPC27675
Remote Similarity	0.6744	NPC326791
Remote Similarity	0.6667	NPC15231
Remote Similarity	0.6304	NPC319114
Remote Similarity	0.6222	NPC167301
Remote Similarity	0.6222	NPC240230
Remote Similarity	0.6087	NPC321202
Remote Similarity	0.5909	NPC203203
Remote Similarity	0.575	NPC232311
Remote Similarity	0.569	NPC216415
Remote Similarity	0.569	NPC476537
Remote Similarity	0.5676	NPC119368

Drug Structure

NPD2273 OpenBabel08211701392D 24 24 0 0 1 0 0 0 0 0999 V2000 -6.5622 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -0.8660 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -0.8660 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 -3.0981 -1.3660 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 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6962 0.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 20 1 6 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001688
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	284.29
ALogP	-2.1711
MLogP	2.78
XLogP	1.361
HDA	4
HBD	4
Rotatable Bonds	17
TPSA	48.12
RO5 Violation	1