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

35625983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-[(1S)-1-hydroxypropyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[2-[(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)	1.99	4.91	-12.45	2	4	0	59	263.337	7	↓ MOL2 SDF SMILES Flexibase

35625984

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-[(1R)-1-hydroxypropyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[2-[(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)	1.99	4.91	-12.48	2	4	0	59	263.337	7	↓ MOL2 SDF SMILES Flexibase

35626365

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-[(1S)-1-hydroxyethyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-[(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)	1.54	3.94	-13.62	2	4	0	59	249.31	6	↓ MOL2 SDF SMILES Flexibase

35626366

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-[(1R)-1-hydroxyethyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-[(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)	1.54	3.9	-13.56	2	4	0	59	249.31	6	↓ MOL2 SDF SMILES Flexibase

35626663

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-[(1S)-1-hydroxyethyl]-2-methoxy-phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-[(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)	1.13	3.68	-15.58	2	5	0	68	279.336	7	↓ MOL2 SDF SMILES Flexibase

35626664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-[(1R)-1-hydroxyethyl]-2-methoxy-phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-[(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)	1.13	3.65	-15.62	2	5	0	68	279.336	7	↓ MOL2 SDF SMILES Flexibase

35627114

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-[(1S)-1-hydroxyethyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[2-[(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)	1.49	4	-12.21	2	4	0	59	249.31	6	↓ MOL2 SDF SMILES Flexibase

35627115

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[2-[(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)	1.49	3.99	-12.19	2	4	0	59	249.31	6	↓ MOL2 SDF SMILES Flexibase

35627430

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-[(3S)-3-hydroxybutyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-[(3S)…

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)	2.40	5.46	-12.18	2	4	0	59	277.364	8	↓ MOL2 SDF SMILES Flexibase

35627431

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-[(3R)-3-hydroxybutyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-[(3R)…

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)	2.40	5.46	-13.05	2	4	0	59	277.364	8	↓ MOL2 SDF SMILES Flexibase

35627829

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[3-[(1S)-1-hydroxyethyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[3-[(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)	1.51	3.93	-12.67	2	4	0	59	249.31	6	↓ MOL2 SDF SMILES Flexibase

35627830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[3-[(1R)-1-hydroxyethyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[3-[(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)	1.51	3.89	-12.71	2	4	0	59	249.31	6	↓ MOL2 SDF SMILES Flexibase

35628355

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-[(1S)-1-hydroxypropyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-[(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)	2.04	4.86	-12.3	2	4	0	59	263.337	7	↓ MOL2 SDF SMILES Flexibase

35628356

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-[(1R)-1-hydroxypropyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-[(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)	2.04	4.82	-12.29	2	4	0	59	263.337	7	↓ MOL2 SDF SMILES Flexibase

35629129

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-(N-hydroxy-C-methyl-carbonimidoyl)-4-methyl-phenoxy]acetamide N-(cyclopropylmethyl)-2-[2-(N-hy…

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)	2.31	5.04	-15.31	2	5	0	71	276.336	6	↓ MOL2 SDF SMILES Flexibase

35629406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1R)-1-aminoethyl]-4-methyl-phenoxy]-N-(cyclopropylmethyl)acetamide 2-[2-[(1R)-1-aminoethyl]-4-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)	0.21	5.23	-44.69	4	4	1	66	263.361	6	↓ MOL2 SDF SMILES Flexibase

35629407

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(1S)-1-aminoethyl]-4-methyl-phenoxy]-N-(cyclopropylmethyl)acetamide 2-[2-[(1S)-1-aminoethyl]-4-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)	0.21	5.25	-44.95	4	4	1	66	263.361	6	↓ MOL2 SDF SMILES Flexibase

35629588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-methyl-2-[(1R)-1-(methylamino)ethyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-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)	2.47	7.05	-39.7	3	4	1	55	277.388	7	↓ MOL2 SDF SMILES Flexibase

35629589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-methyl-2-[(1S)-1-(methylamino)ethyl]phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-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)	2.47	7.07	-39.84	3	4	1	55	277.388	7	↓ MOL2 SDF SMILES Flexibase

35629734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-[(1S)-1-(ethylamino)ethyl]-4-methyl-phenoxy]acetamide N-(cyclopropylmethyl)-2-[2-[(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)	2.84	7.91	-37.98	3	4	1	55	291.415	8	↓ MOL2 SDF SMILES Flexibase

35629735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-[(1R)-1-(ethylamino)ethyl]-4-methyl-phenoxy]acetamide N-(cyclopropylmethyl)-2-[2-[(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)	2.84	7.89	-37.75	3	4	1	55	291.415	8	↓ MOL2 SDF SMILES Flexibase

35630392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-[(1R)-1-hydroxyethyl]-4-methyl-phenoxy]acetamide N-(cyclopropylmethyl)-2-[2-[(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)	1.91	4.75	-12.39	2	4	0	59	263.337	6	↓ MOL2 SDF SMILES Flexibase

35630393

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-[(1S)-1-hydroxyethyl]-4-methyl-phenoxy]acetamide N-(cyclopropylmethyl)-2-[2-[(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)	1.91	4.76	-12.41	2	4	0	59	263.337	6	↓ MOL2 SDF SMILES Flexibase

53328470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-acetamidophenoxy)-N-(cyclopropylmethyl)-N-methyl-acetamide 2-(2-acetamidophenoxy)-N-(cyclop…

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)	1.39	6.88	-15.46	1	5	0	59	276.336	6	↓ MOL2 SDF SMILES Flexibase

19432639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-cyano-2-methoxy-phenoxy)-N-(cyclopropylmethyl)acetamide 2-(4-cyano-2-methoxy-phenoxy)-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)	1.32	6.02	-18.95	1	5	0	71	260.293	6	↓ MOL2 SDF SMILES Flexibase

19433265

Analogs

52290300
52290303
52290304
52290307

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-cyanophenoxy)-N-(cyclopropylmethyl)acetamide 2-(2-cyanophenoxy)-N-(cyclopropy…

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)	1.68	6.25	-21.64	1	4	0	62	230.267	5	↓ MOL2 SDF SMILES Flexibase

19433315

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-acetylphenoxy)-N-(cyclopropylmethyl)acetamide 2-(3-acetylphenoxy)-N-(cycloprop…

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)	1.85	6.22	-22.01	1	4	0	55	247.294	6	↓ MOL2 SDF SMILES Flexibase

19435584

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[4-(N-hydroxy-C-methyl-carbonimidoyl)-2-methoxy-phenoxy]acetamide N-(cyclopropylmethyl)-2-[4-(N-hy…

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)	1.53	3.93	-22.18	2	6	0	80	292.335	7	↓ MOL2 SDF SMILES Flexibase

19437866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(cyclopropylmethylamino)-2-oxo-ethoxy]-3-ethoxy-benzoic 4-[2-(cyclopropylmethylamino)-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)	1.85	6.17	-59.04	1	6	-1	88	292.311	8	↓ MOL2 SDF SMILES Flexibase

19439472

Analogs

42199570

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-(4-formylphenoxy)acetamide N-(cyclopropylmethyl)-2-(4-formy…

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	5.59	-16.26	1	4	0	55	233.267	6	↓ MOL2 SDF SMILES Flexibase

19440764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-2-[2-(C-ethyl-N-hydroxy-carbonimidoyl)phenoxy]acetamide N-(cyclopropylmethyl)-2-[2-(C-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)	2.39	5.17	-18.79	2	5	0	71	276.336	7	↓ MOL2 SDF SMILES Flexibase

19441002

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-cyanophenoxy)-N-(cyclopropylmethyl)acetamide 2-(3-cyanophenoxy)-N-(cyclopropy…

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)	1.70	6.24	-17.76	1	4	0	62	230.267	5	↓ MOL2 SDF SMILES Flexibase

13278170

Analogs

36672412

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxo-ethoxy]-4-methyl-benzoic 3-[2-[[(1R)-1-cyclopropylethyl]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)	2.59	6.77	-51.9	1	5	-1	78	276.312	6	↓ MOL2 SDF SMILES Flexibase

13278171

Analogs

36672412

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxo-ethoxy]-4-methyl-benzoic 3-[2-[[(1S)-1-cyclopropylethyl]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)	2.59	6.65	-51.77	1	5	-1	78	276.312	6	↓ MOL2 SDF SMILES Flexibase

13409920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(cyclopropylmethyl-propyl-amino)-2-oxo-ethoxy]benzoic 2-[2-(cyclopropylmethyl-propyl-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)	3.04	9.69	-73.66	0	5	-1	70	290.339	8	↓ MOL2 SDF SMILES Flexibase

13410651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethoxy]benzoic 2-[2-[[(1S)-1-cyano-1-cyclopropy…

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)	2.13	6.33	-79.56	1	6	-1	102	287.295	6	↓ MOL2 SDF SMILES Flexibase

13410655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethoxy]benzoic 2-[2-[[(1R)-1-cyano-1-cyclopropy…

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)	2.13	6.24	-80.35	1	6	-1	102	287.295	6	↓ MOL2 SDF SMILES Flexibase

13412565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(cyclopropylmethyl-propyl-amino)-2-oxo-ethoxy]benzoic 4-[2-(cyclopropylmethyl-propyl-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)	3.01	9.21	-54.6	0	5	-1	70	290.339	8	↓ MOL2 SDF SMILES Flexibase

13412955

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethoxy]benzoic 4-[2-[[(1S)-1-cyano-1-cyclopropy…

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)	2.10	5.84	-61.09	1	6	-1	102	287.295	6	↓ MOL2 SDF SMILES Flexibase

13412958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethoxy]benzoic 4-[2-[[(1R)-1-cyano-1-cyclopropy…

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)	2.10	5.76	-61.74	1	6	-1	102	287.295	6	↓ MOL2 SDF SMILES Flexibase

13419800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(cyclopropylmethyl-propyl-amino)-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-(cyclopropylmethyl-propyl-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)	2.60	8.93	-55.86	0	6	-1	79	320.365	9	↓ MOL2 SDF SMILES Flexibase

13420027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[[(1R)-1-cyano-1-cyclopropy…

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)	1.69	5.5	-63	1	7	-1	111	317.321	7	↓ MOL2 SDF SMILES Flexibase

13420028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[[(1S)-1-cyano-1-cyclopropy…

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)	1.69	5.59	-62.33	1	7	-1	111	317.321	7	↓ MOL2 SDF SMILES Flexibase

13420322

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[[(1S)-1-cyclopropylethyl]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)	1.80	5.72	-56.51	1	6	-1	88	292.311	7	↓ MOL2 SDF SMILES Flexibase

13420323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxo-ethoxy]-3-methoxy-benzoic 4-[2-[[(1R)-1-cyclopropylethyl]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)	1.80	5.84	-56.77	1	6	-1	88	292.311	7	↓ MOL2 SDF SMILES Flexibase

13421428

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[[(1R)-1-cyclopropylethy…

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	6.89	-53.84	1	5	-1	78	276.312	7	↓ MOL2 SDF SMILES Flexibase

13421429

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxo-ethoxy]phenyl]acetic 2-[4-[2-[[(1S)-1-cyclopropylethy…

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	6.77	-53.57	1	5	-1	78	276.312	7	↓ MOL2 SDF SMILES Flexibase

13422052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(cyclopropylmethyl-propyl-amino)-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-(cyclopropylmethyl-propyl-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)	2.93	9.3	-129.89	0	7	-2	110	333.34	9	↓ MOL2 SDF SMILES Flexibase

13422293

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-[[(1S)-1-cyano-1-cyclopropy…

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)	2.02	5.96	-136.59	1	8	-2	142	330.296	7	↓ MOL2 SDF SMILES Flexibase

13422294

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[[(1R)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethoxy]benzene-1,3-dicarboxylic 4-[2-[[(1R)-1-cyano-1-cyclopropy…

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)	2.02	5.87	-137.37	1	8	-2	142	330.296	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18940
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 = 18940 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18940&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": "18940"        

    });
</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