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

44242671

Analogs

38342440
11750238

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-1-(5-fluoro-3-methyl-benzofuran-2-yl)methanamine N-(cyclopropylmethyl)-1-(5-fluor…

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)	2.47	8.04	-44.48	2	2	1	30	234.294	4	↓ MOL2 SDF SMILES Flexibase

37070873

Analogs

52271723
52271725
52271726
52271728
35733021

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzofuran-2-yl)-N-[(1S)-1-(1-methylcyclopropyl)ethyl]ethanamine (1S)-1-(benzofuran-2-yl)-N-[(1S)…

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)	3.78	9.04	-34.89	2	2	1	30	244.358	4	↓ MOL2 SDF SMILES Flexibase

37070874

Analogs

44674508
44674510
44674512
44674514
52271723

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzofuran-2-yl)-N-[(1S)-1-(1-methylcyclopropyl)ethyl]ethanamine (1R)-1-(benzofuran-2-yl)-N-[(1S)…

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)	3.78	8.98	-35.46	2	2	1	30	244.358	4	↓ MOL2 SDF SMILES Flexibase

37070875

Analogs

44674508
44674510
44674512
44674514
52271723

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzofuran-2-yl)-N-[(1R)-1-(1-methylcyclopropyl)ethyl]ethanamine (1S)-1-(benzofuran-2-yl)-N-[(1R)…

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)	3.78	9.1	-35.46	2	2	1	30	244.358	4	↓ MOL2 SDF SMILES Flexibase

37070876

Analogs

52271723
52271725
52271726
52271728
35733021

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzofuran-2-yl)-N-[(1R)-1-(1-methylcyclopropyl)ethyl]ethanamine (1R)-1-(benzofuran-2-yl)-N-[(1R)…

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)	3.78	9.04	-34.82	2	2	1	30	244.358	4	↓ MOL2 SDF SMILES Flexibase

52345797

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N-(cyclopropylmethyl)propan-2-amine N-[[3-(aminomethyl)benzofuran-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)	2.96	8.17	-118.11	4	3	2	45	274.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.77	-32.56	3	3	1	44	273.4	6	↓ MOL2 SDF SMILES Flexibase

52345822

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[3-(methylaminomethyl)benzofuran-2-yl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[3-(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)	3.34	10.04	-111.53	3	3	2	34	288.435	7	↓ MOL2 SDF SMILES Flexibase

52479186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-1-cyclopropyl-N-methyl-ethanamine (1S)-N-[[3-(aminomethyl)benzofur…

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)	2.62	7.3	-116.53	4	3	2	45	260.381	5	↓ MOL2 SDF SMILES Flexibase

52479187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-1-cyclopropyl-N-methyl-ethanamine (1R)-N-[[3-(aminomethyl)benzofur…

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)	2.62	7.67	-113.06	4	3	2	45	260.381	5	↓ MOL2 SDF SMILES Flexibase

52479220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-methyl-N-[[3-(methylaminomethyl)benzofuran-2-yl]methyl]ethanamine (1S)-1-cyclopropyl-N-methyl-N-[[…

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)	2.99	9.43	-109.2	3	3	2	34	274.408	6	↓ MOL2 SDF SMILES Flexibase

52479221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-methyl-N-[[3-(methylaminomethyl)benzofuran-2-yl]methyl]ethanamine (1R)-1-cyclopropyl-N-methyl-N-[[…

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)	2.99	9.56	-106.77	3	3	2	34	274.408	6	↓ MOL2 SDF SMILES Flexibase

52479222

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-[[3-(ethylaminomethyl)benzofuran-2-yl]methyl]-N-methyl-ethanamine (1S)-1-cyclopropyl-N-[[3-(ethyla…

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)	3.37	10.29	-109.49	3	3	2	34	288.435	7	↓ MOL2 SDF SMILES Flexibase

52479223

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-[[3-(ethylaminomethyl)benzofuran-2-yl]methyl]-N-methyl-ethanamine (1R)-1-cyclopropyl-N-[[3-(ethyla…

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)	3.37	10.41	-107.09	3	3	2	34	288.435	7	↓ MOL2 SDF SMILES Flexibase

52483630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(aminomethyl)benzofuran-2-yl]-N-(cyclopropylmethyl)-N-methyl-methanamine 1-[3-(aminomethyl)benzofuran-2-y…

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	7.26	-118.45	4	3	2	45	246.354	5	↓ MOL2 SDF SMILES Flexibase

52483655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[cyclopropylmethyl(methyl)amino]methyl]benzofuran-3-yl]-N-methyl-methanamine 1-[2-[[cyclopropylmethyl(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	9.14	-112.3	3	3	2	34	260.381	6	↓ MOL2 SDF SMILES Flexibase

52483656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[cyclopropylmethyl(methyl)amino]methyl]benzofuran-3-yl]methyl]ethanamine N-[[2-[[cyclopropylmethyl(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)	3.04	10	-112.71	3	3	2	34	274.408	7	↓ MOL2 SDF SMILES Flexibase

52483657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[cyclopropylmethyl(methyl)amino]methyl]benzofuran-3-yl]methyl]propan-1-amine N-[[2-[[cyclopropylmethyl(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)	3.54	10.75	-114.59	3	3	2	34	288.435	8	↓ MOL2 SDF SMILES Flexibase

52483658

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[cyclopropylmethyl(methyl)amino]methyl]benzofuran-3-yl]methyl]propan-2-amine N-[[2-[[cyclopropylmethyl(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)	3.34	10.52	-112.02	3	3	2	34	288.435	7	↓ MOL2 SDF SMILES Flexibase

52514575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N-(cyclopropylmethyl)propan-1-amine N-[[3-(aminomethyl)benzofuran-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)	3.17	8.7	-117.43	4	3	2	45	274.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	8.31	-33.62	3	3	1	44	273.4	7	↓ MOL2 SDF SMILES Flexibase

52514629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[3-(methylaminomethyl)benzofuran-2-yl]methyl]propan-1-amine N-(cyclopropylmethyl)-N-[[3-(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)	3.54	10.58	-111.05	3	3	2	34	288.435	8	↓ MOL2 SDF SMILES Flexibase

69237544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(benzofuran-2-yl)-N-(cyclopropylmethyl)-N-ethyl-ethane-1,2-diamine (1S)-1-(benzofuran-2-yl)-N-(cycl…

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)	2.54	6.03	-50.14	3	3	1	44	259.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.88	-29.19	3	3	1	44	259.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.9	-123.84	4	3	2	45	260.381	6	↓ MOL2 SDF SMILES Flexibase

69237546

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(benzofuran-2-yl)-N-(cyclopropylmethyl)-N-ethyl-ethane-1,2-diamine (1R)-1-(benzofuran-2-yl)-N-(cycl…

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)	2.54	6.29	-46.57	3	3	1	44	259.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.5	-30.41	3	3	1	44	259.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	7.89	-125.99	4	3	2	45	260.381	6	↓ MOL2 SDF SMILES Flexibase

69238525

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]benzofuran-3-carboxylic 2-[[cyclopropylmethyl(ethyl)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)	3.05	10.43	-42.51	1	4	0	58	273.332	6	↓ MOL2 SDF SMILES Flexibase

69263457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[3-(methylaminomethyl)benzofuran-2-yl]methyl]ethanamine N-(cyclopropylmethyl)-N-[[3-(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)	3.04	9.85	-109.44	3	3	2	34	274.408	7	↓ MOL2 SDF SMILES Flexibase

69263694

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(aminomethyl)benzofuran-2-yl]methyl]-N-(cyclopropylmethyl)ethanamine N-[[3-(aminomethyl)benzofuran-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)	2.66	7.98	-115.66	4	3	2	45	260.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	7.58	-33.28	3	3	1	44	259.373	6	↓ MOL2 SDF SMILES Flexibase

69263711

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[cyclopropylmethyl(ethyl)amino]methyl]benzofuran-3-yl]methyl]ethanamine N-[[2-[[cyclopropylmethyl(ethyl)…

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)	3.41	10.71	-109.76	3	3	2	34	288.435	8	↓ MOL2 SDF SMILES Flexibase

69264859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[cyclopropylmethyl(ethyl)amino]methyl]benzofuran-3-carbohydrazide 2-[[cyclopropylmethyl(ethyl)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)	1.86	6.79	-39.5	4	5	1	73	288.371	6	↓ MOL2 SDF SMILES Flexibase

37187270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(cyclopropylmethyl)-1-(3-methylbenzofuran-2-yl)ethanamine (1R)-N-(cyclopropylmethyl)-1-(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)	3.87	8.44	-37.96	2	2	1	30	230.331	4	↓ MOL2 SDF SMILES Flexibase

37187271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(cyclopropylmethyl)-1-(3-methylbenzofuran-2-yl)ethanamine (1S)-N-(cyclopropylmethyl)-1-(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)	3.87	8.42	-38.04	2	2	1	30	230.331	4	↓ MOL2 SDF SMILES Flexibase

38124844

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-bromobenzofuran-2-yl)-2-(cyclopropylmethylamino)propan-1-ol (2R)-2-(5-bromobenzofuran-2-yl)-…

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)	3.71	5.75	-37.01	3	3	1	50	325.226	5	↓ MOL2 SDF SMILES Flexibase

38124845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-bromobenzofuran-2-yl)-2-(cyclopropylmethylamino)propan-1-ol (2S)-2-(5-bromobenzofuran-2-yl)-…

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)	3.71	5.74	-37.17	3	3	1	50	325.226	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5868
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 = 5868 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5868&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": "5868"        

    });
</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