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

35368234

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2-chloro-5-nitro-phenyl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(2-chloro-5-nitro-phenyl…

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	9.15	-46.38	2	5	1	76	307.757	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	7.74	-6.34	1	5	0	71	306.749	4	↓ MOL2 SDF SMILES Flexibase

35368235

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2-chloro-5-nitro-phenyl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(2-chloro-5-nitro-phenyl…

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	9.15	-46.01	2	5	1	76	307.757	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	7.67	-6.92	1	5	0	71	306.749	4	↓ MOL2 SDF SMILES Flexibase

35625430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(2,4-dichlorophenyl)propyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S)-1-(2,4-dichlorophen…

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)	3.39	9.69	-38.78	2	2	1	30	325.259	4	↓ MOL2 SDF SMILES Flexibase

35625432

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(2,4-dichlorophenyl)propyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R)-1-(2,4-dichlorophen…

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)	3.39	9.91	-37.25	2	2	1	30	325.259	4	↓ MOL2 SDF SMILES Flexibase

35625434

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(2,4-dichlorophenyl)propyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1S)-1-(2,4-dichlorophen…

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)	3.39	9.89	-39.4	2	2	1	30	325.259	4	↓ MOL2 SDF SMILES Flexibase

35625436

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(2,4-dichlorophenyl)propyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1R)-1-(2,4-dichlorophen…

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)	3.39	9.98	-40.31	2	2	1	30	325.259	4	↓ MOL2 SDF SMILES Flexibase

35628961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1R)-1-[[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]ethyl]phenol 4-methyl-2-[(1R)-1-[[(4R)-4,5,6,…

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)	2.87	6.54	-37.59	3	3	1	50	272.368	3	↓ MOL2 SDF SMILES Flexibase

35628962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1S)-1-[[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]ethyl]phenol 4-methyl-2-[(1S)-1-[[(4R)-4,5,6,…

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)	2.87	5.93	-40.84	3	3	1	50	272.368	3	↓ MOL2 SDF SMILES Flexibase

35628963

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1R)-1-[[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]ethyl]phenol 4-methyl-2-[(1R)-1-[[(4S)-4,5,6,…

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)	2.87	5.91	-38.51	3	3	1	50	272.368	3	↓ MOL2 SDF SMILES Flexibase

35628964

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-2-[(1S)-1-[[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]ethyl]phenol 4-methyl-2-[(1S)-1-[[(4S)-4,5,6,…

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)	2.87	6.56	-38.72	3	3	1	50	272.368	3	↓ MOL2 SDF SMILES Flexibase

19996597

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(4-isopropylphenyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R)-1-(4-isopropylpheny…

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)	4.01	10.49	-37.22	2	2	1	30	284.423	4	↓ MOL2 SDF SMILES Flexibase

19996600

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(4-isopropylphenyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S)-1-(4-isopropylpheny…

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)	4.01	9.9	-37.83	2	2	1	30	284.423	4	↓ MOL2 SDF SMILES Flexibase

19996604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(4-isopropylphenyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1R)-1-(4-isopropylpheny…

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)	4.01	9.91	-37.84	2	2	1	30	284.423	4	↓ MOL2 SDF SMILES Flexibase

19996607

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(4-isopropylphenyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1S)-1-(4-isopropylpheny…

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)	4.01	10.53	-37.22	2	2	1	30	284.423	4	↓ MOL2 SDF SMILES Flexibase

20003409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2,3-dichlorophenyl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(2,3-dichlorophenyl)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)	3.20	8.64	-41.76	2	2	1	30	297.205	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	7.35	-4.86	1	2	0	25	296.197	3	↓ MOL2 SDF SMILES Flexibase

20003412

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2,3-dichlorophenyl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(2,3-dichlorophenyl)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)	3.20	8.73	-38.9	2	2	1	30	297.205	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	7.45	-5.45	1	2	0	25	296.197	3	↓ MOL2 SDF SMILES Flexibase

37108016

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]amino]methyl]phenol 4-[[[(4S)-2,6,6-trimethyl-5,7-di…

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)	2.57	6.83	-44.69	3	3	1	50	286.395	3	↓ MOL2 SDF SMILES Flexibase

37108017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(4R)-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-yl]amino]methyl]phenol 4-[[[(4R)-2,6,6-trimethyl-5,7-di…

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)	2.57	6.82	-44.75	3	3	1	50	286.395	3	↓ MOL2 SDF SMILES Flexibase

37108018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2-chlorophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(2-chlorophenyl)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)	3.68	10.14	-36.63	2	2	1	30	304.841	3	↓ MOL2 SDF SMILES Flexibase

37108019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2-chlorophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(2-chlorophenyl)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)	3.68	10.12	-36.25	2	2	1	30	304.841	3	↓ MOL2 SDF SMILES Flexibase

37108020

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(4-bromophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(4-bromophenyl)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)	3.86	10.3	-45.67	2	2	1	30	349.292	3	↓ MOL2 SDF SMILES Flexibase

37108021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(4-bromophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(4-bromophenyl)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)	3.86	10.3	-45.63	2	2	1	30	349.292	3	↓ MOL2 SDF SMILES Flexibase

37108022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(4-chlorophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(4-chlorophenyl)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)	3.73	10.2	-45.41	2	2	1	30	304.841	3	↓ MOL2 SDF SMILES Flexibase

37108023

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(4-chlorophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(4-chlorophenyl)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)	3.73	10.19	-45.42	2	2	1	30	304.841	3	↓ MOL2 SDF SMILES Flexibase

37108024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(4-fluorophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(4-fluorophenyl)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)	3.22	9.75	-46.56	2	2	1	30	288.386	3	↓ MOL2 SDF SMILES Flexibase

37108025

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(4-fluorophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(4-fluorophenyl)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)	3.22	9.74	-46.57	2	2	1	30	288.386	3	↓ MOL2 SDF SMILES Flexibase

37108026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3-bromophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(3-bromophenyl)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)	3.84	10.29	-43.99	2	2	1	30	349.292	3	↓ MOL2 SDF SMILES Flexibase

37108027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3-bromophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(3-bromophenyl)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)	3.84	10.29	-43.76	2	2	1	30	349.292	3	↓ MOL2 SDF SMILES Flexibase

37108028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3-fluorophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4S)-N-[(3-fluorophenyl)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)	3.19	9.74	-44.97	2	2	1	30	288.386	3	↓ MOL2 SDF SMILES Flexibase

37108029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3-fluorophenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-benzofuran-4-amine (4R)-N-[(3-fluorophenyl)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)	3.19	9.74	-44.76	2	2	1	30	288.386	3	↓ MOL2 SDF SMILES Flexibase

37108030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-(o-tolylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-(o-tolylm…

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)	3.45	10.3	-39.43	2	2	1	30	284.423	3	↓ MOL2 SDF SMILES Flexibase

37108031

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-(o-tolylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-(o-tolylm…

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)	3.45	10.3	-39.43	2	2	1	30	284.423	3	↓ MOL2 SDF SMILES Flexibase

37108032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-(p-tolylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-(p-tolylm…

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	10.34	-40.32	2	2	1	30	284.423	3	↓ MOL2 SDF SMILES Flexibase

37108033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-(p-tolylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-(p-tolylm…

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	10.34	-40.37	2	2	1	30	284.423	3	↓ MOL2 SDF SMILES Flexibase

37108034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2,6,6-trimethyl-N-(m-tolylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4R)-2,6,6-trimethyl-N-(m-tolylm…

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)	3.48	10.33	-40.45	2	2	1	30	284.423	3	↓ MOL2 SDF SMILES Flexibase

37108035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-2,6,6-trimethyl-N-(m-tolylmethyl)-5,7-dihydro-4H-benzofuran-4-amine (4S)-2,6,6-trimethyl-N-(m-tolylm…

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)	3.48	10.33	-40.44	2	2	1	30	284.423	3	↓ MOL2 SDF SMILES Flexibase

48795415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[[[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]methyl]phenol 2-bromo-6-[[[(4R)-4,5,6,7-tetrah…

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)	2.44	5.85	-41.95	3	3	1	50	323.21	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.65	-30	2	3	0	53	322.202	3	↓ MOL2 SDF SMILES Flexibase

48795417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-6-[[[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]methyl]phenol 2-bromo-6-[[[(4S)-4,5,6,7-tetrah…

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)	2.44	5.83	-42.53	3	3	1	50	323.21	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.67	-29.89	2	3	0	53	322.202	3	↓ MOL2 SDF SMILES Flexibase

37177171

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S)-1-(4-nitrophenyl)et…

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)	2.46	8.68	-53.12	2	5	1	76	287.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	8.17	-7.41	1	5	0	71	286.331	4	↓ MOL2 SDF SMILES Flexibase

37177172

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R)-1-(4-nitrophenyl)et…

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)	2.46	9.27	-53.47	2	5	1	76	287.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	8.35	-8.68	1	5	0	71	286.331	4	↓ MOL2 SDF SMILES Flexibase

37177173

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1S)-1-(4-nitrophenyl)et…

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)	2.46	9.31	-53.58	2	5	1	76	287.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	8.36	-8.1	1	5	0	71	286.331	4	↓ MOL2 SDF SMILES Flexibase

37177174

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(4-nitrophenyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1R)-1-(4-nitrophenyl)et…

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)	2.46	8.69	-53.11	2	5	1	76	287.339	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	8.17	-9.24	1	5	0	71	286.331	4	↓ MOL2 SDF SMILES Flexibase

37224247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(4-ethylphenyl)propyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R)-1-(4-ethylphenyl)pr…

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	10.39	-34.94	2	2	1	30	284.423	5	↓ MOL2 SDF SMILES Flexibase

37224248

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(4-ethylphenyl)propyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S)-1-(4-ethylphenyl)pr…

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	10.44	-35.99	2	2	1	30	284.423	5	↓ MOL2 SDF SMILES Flexibase

37224249

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(4-ethylphenyl)propyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1R)-1-(4-ethylphenyl)pr…

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	10.45	-35.94	2	2	1	30	284.423	5	↓ MOL2 SDF SMILES Flexibase

37224250

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(4-ethylphenyl)propyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1S)-1-(4-ethylphenyl)pr…

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	10.41	-34.97	2	2	1	30	284.423	5	↓ MOL2 SDF SMILES Flexibase

37233337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2,5-difluorophenyl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(2,5-difluorophenyl)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)	2.20	8.06	-40.22	2	2	1	30	264.295	3	↓ MOL2 SDF SMILES Flexibase

37233339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2,5-difluorophenyl)methyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(2,5-difluorophenyl)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)	2.20	8.05	-40.53	2	2	1	30	264.295	3	↓ MOL2 SDF SMILES Flexibase

37241792

Analogs

37996961
37996962

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[[[(4R)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]methyl]phenoxy]acetonitrile 2-[3-[[[(4R)-4,5,6,7-tetrahydrob…

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)	1.76	7.96	-47.51	2	4	1	63	283.351	5	↓ MOL2 SDF SMILES Flexibase

37241794

Analogs

37996961
37996962

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[[[(4S)-4,5,6,7-tetrahydrobenzofuran-4-yl]amino]methyl]phenoxy]acetonitrile 2-[3-[[[(4S)-4,5,6,7-tetrahydrob…

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)	1.76	7.96	-47.27	2	4	1	63	283.351	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16018
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 = 16018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16018&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": "16018"        

    });
</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