ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62036027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[3-methoxypropyl(methyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[3-methoxypropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.11	6.62	-106.58	3	4	2	43	254.374	9	↓ MOL2 SDF SMILES Flexibase

62036034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[3-methoxypropyl(methyl)amino]methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[[3-methoxypropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	7.36	-91.66	3	4	2	43	268.401	9	↓ MOL2 SDF SMILES Flexibase

62036155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[3-methoxypropyl(methyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[[3-methoxypropyl(methyl)a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.11	6.65	-90.39	3	4	2	43	254.374	9	↓ MOL2 SDF SMILES Flexibase

52603292

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(1R)-1,3-dimethylbutoxy]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[(1R)-1,3-dimethylbutoxy]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	7.67	-37.96	2	3	1	39	252.378	8	↓ MOL2 SDF SMILES Flexibase

52603293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[(1S)-1,3-dimethylbutoxy]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[(1S)-1,3-dimethylbutoxy]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	7.65	-36.97	2	3	1	39	252.378	8	↓ MOL2 SDF SMILES Flexibase

52603318

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(1S)-1,3-dimethylbutoxy]methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[[(1S)-1,3-dimethylbutoxy]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	8.5	-36.62	2	3	1	39	266.405	8	↓ MOL2 SDF SMILES Flexibase

52603320

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[(1R)-1,3-dimethylbutoxy]methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[[(1R)-1,3-dimethylbutoxy]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	8.52	-36.88	2	3	1	39	266.405	8	↓ MOL2 SDF SMILES Flexibase

37080199

Analogs

40475804
40475806
40475812
42771890
36379570

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[cyclopropyl(ethyl)amino]methyl]furan-2-carboxylic 3-[[cyclopropyl(ethyl)amino]meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.24	7.4	-41.25	1	4	0	58	209.245	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	4.61	-48.39	0	4	-1	57	208.237	5	↓ MOL2 SDF SMILES Flexibase

37081339

Analogs

40475804
40475806
40475812
42771890
36379570

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[cyclopropyl(methyl)amino]methyl]furan-2-carboxylic 3-[[cyclopropyl(methyl)amino]met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.86	6.71	-41.09	1	4	0	58	195.218	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	4.42	-51.22	0	4	-1	57	194.21	4	↓ MOL2 SDF SMILES Flexibase

37097529

Analogs

40475804
40475806
42771890
36379570

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[cyclopropyl(propyl)amino]methyl]furan-2-carboxylic 3-[[cyclopropyl(propyl)amino]met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	8.16	-41.79	1	4	0	58	223.272	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.42	-49.96	0	4	-1	57	222.264	6	↓ MOL2 SDF SMILES Flexibase

52372635

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[butyl-[(1S)-1-methylpropyl]amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[butyl-[(1S)-1-methylprop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	9.66	-98.05	3	3	2	34	280.456	10	↓ MOL2 SDF SMILES Flexibase

52372636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[butyl-[(1R)-1-methylpropyl]amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[butyl-[(1R)-1-methylprop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	9.84	-103.52	3	3	2	34	280.456	10	↓ MOL2 SDF SMILES Flexibase

52372649

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl-[(1S)-1-methylpropyl]amino]methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[[butyl-[(1S)-1-methylprop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	10.72	-84.83	3	3	2	34	294.483	10	↓ MOL2 SDF SMILES Flexibase

52372650

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl-[(1R)-1-methylpropyl]amino]methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[[butyl-[(1R)-1-methylprop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	10.17	-85.94	3	3	2	34	294.483	10	↓ MOL2 SDF SMILES Flexibase

52372745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl-[(1S)-1-methylpropyl]amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[[butyl-[(1S)-1-methylprop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	10.01	-86.31	3	3	2	34	280.456	10	↓ MOL2 SDF SMILES Flexibase

52372746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl-[(1R)-1-methylpropyl]amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[[butyl-[(1R)-1-methylprop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	9.84	-87.66	3	3	2	34	280.456	10	↓ MOL2 SDF SMILES Flexibase

52376438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(diallylamino)methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[(diallylamino)methyl]-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	8.38	-103.29	3	3	2	34	248.37	9	↓ MOL2 SDF SMILES Flexibase

52376451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(diallylamino)methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[(diallylamino)methyl]-2-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	9.45	-85.98	3	3	2	34	262.397	9	↓ MOL2 SDF SMILES Flexibase

52376599

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(diallylamino)methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[(diallylamino)methyl]-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.14	8.62	-85.66	3	3	2	34	248.37	9	↓ MOL2 SDF SMILES Flexibase

52378179

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(diethylaminomethyl)-3-furyl]methyl]cyclopropanamine N-[[2-(diethylaminomethyl)-3-fur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	7.51	-98.63	3	3	2	34	224.348	7	↓ MOL2 SDF SMILES Flexibase

52378192

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(diethylaminomethyl)-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-(diethylaminomethyl)-2-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.82	8.32	-85.57	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase

52378290

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(diethylaminomethyl)-3-furyl]methyl]cyclopropanamine N-[[5-(diethylaminomethyl)-3-fur…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	7.52	-84.69	3	3	2	34	224.348	7	↓ MOL2 SDF SMILES Flexibase

52416735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(dipropylamino)methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[(dipropylamino)methyl]-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	8.99	-102.04	3	3	2	34	252.402	9	↓ MOL2 SDF SMILES Flexibase

52416742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(dipropylamino)methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[(dipropylamino)methyl]-2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	9.82	-87.8	3	3	2	34	266.429	9	↓ MOL2 SDF SMILES Flexibase

52416813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(dipropylamino)methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[(dipropylamino)methyl]-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.61	9.02	-86.94	3	3	2	34	252.402	9	↓ MOL2 SDF SMILES Flexibase

52417925

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[butyl(methyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[butyl(methyl)amino]methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	8.33	-103.79	3	3	2	34	238.375	8	↓ MOL2 SDF SMILES Flexibase

52417932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl(methyl)amino]methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[[butyl(methyl)amino]methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.51	9.07	-89.51	3	3	2	34	252.402	8	↓ MOL2 SDF SMILES Flexibase

52418011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl(methyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[[butyl(methyl)amino]methy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	8.36	-88.03	3	3	2	34	238.375	8	↓ MOL2 SDF SMILES Flexibase

52418723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[butyl(ethyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[butyl(ethyl)amino]methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	9.05	-101.09	3	3	2	34	252.402	9	↓ MOL2 SDF SMILES Flexibase

52418730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl(ethyl)amino]methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[[butyl(ethyl)amino]methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	9.84	-87.39	3	3	2	34	266.429	9	↓ MOL2 SDF SMILES Flexibase

52418799

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[butyl(ethyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[[butyl(ethyl)amino]methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	9.05	-86.58	3	3	2	34	252.402	9	↓ MOL2 SDF SMILES Flexibase

52419541

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[isopropyl(methyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[isopropyl(methyl)amino]m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	6.94	-99.81	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase

52419548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[isopropyl(methyl)amino]methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[[isopropyl(methyl)amino]m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	8.17	-85.29	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase

52419629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[isopropyl(methyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[[isopropyl(methyl)amino]m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	7.25	-85.51	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase

52422674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(dimethylaminomethyl)-3-furyl]methyl]cyclopropanamine N-[[2-(dimethylaminomethyl)-3-fu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	5.76	-99.93	3	3	2	34	196.294	5	↓ MOL2 SDF SMILES Flexibase

52422686

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(dimethylaminomethyl)-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-(dimethylaminomethyl)-2-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.07	6.89	-87.38	3	3	2	34	210.321	5	↓ MOL2 SDF SMILES Flexibase

52422773

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(dimethylaminomethyl)-3-furyl]methyl]cyclopropanamine N-[[5-(dimethylaminomethyl)-3-fu…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	6.07	-86.21	3	3	2	34	196.294	5	↓ MOL2 SDF SMILES Flexibase

52423303

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[ethyl(2-methylallyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[ethyl(2-methylallyl)amin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	8.6	-94.77	3	3	2	34	250.386	8	↓ MOL2 SDF SMILES Flexibase

52423315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[ethyl(2-methylallyl)amino]methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[[ethyl(2-methylallyl)amin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	9.43	-84.77	3	3	2	34	264.413	8	↓ MOL2 SDF SMILES Flexibase

52423458

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[ethyl(2-methylallyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[[ethyl(2-methylallyl)amin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	8.65	-85.09	3	3	2	34	250.386	8	↓ MOL2 SDF SMILES Flexibase

52443547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(dibutylamino)methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[(dibutylamino)methyl]-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	10.55	-104.37	3	3	2	34	280.456	11	↓ MOL2 SDF SMILES Flexibase

52443552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(dibutylamino)methyl]-2-methyl-3-furyl]methyl]cyclopropanamine N-[[5-[(dibutylamino)methyl]-2-m…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	11.41	-88.97	3	3	2	34	294.483	11	↓ MOL2 SDF SMILES Flexibase

52443603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[(dibutylamino)methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[(dibutylamino)methyl]-3-f…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	10.56	-88.79	3	3	2	34	280.456	11	↓ MOL2 SDF SMILES Flexibase

52444044

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[methyl-[(1R)-1-methylpropyl]amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[methyl-[(1R)-1-methylpro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	7.52	-98.99	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase

52444045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[methyl-[(1S)-1-methylpropyl]amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[methyl-[(1S)-1-methylpro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	7.82	-96.98	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase

52444058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-methyl-5-[[methyl-[(1R)-1-methylpropyl]amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-methyl-5-[[methyl-[(1R)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	8.76	-86.11	3	3	2	34	252.402	7	↓ MOL2 SDF SMILES Flexibase

52444059

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-methyl-5-[[methyl-[(1S)-1-methylpropyl]amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-methyl-5-[[methyl-[(1S)-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	8.73	-85.62	3	3	2	34	252.402	7	↓ MOL2 SDF SMILES Flexibase

52444210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[(1R)-1-methylpropyl]amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[[methyl-[(1R)-1-methylpro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	7.83	-85.41	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase

52444211

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[methyl-[(1S)-1-methylpropyl]amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[5-[[methyl-[(1S)-1-methylpro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.06	7.87	-85.6	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase

52444449

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[methyl(propyl)amino]methyl]-3-furyl]methyl]cyclopropanamine N-[[2-[[methyl(propyl)amino]meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	7.54	-102.39	3	3	2	34	224.348	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16647
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 16647 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16647&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "16647"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations