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

53662548

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminoethyl)-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 3-(2-aminoethyl)-N-[(1S)-1-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)	0.85	6.1	-90.61	5	4	2	61	277.412	6	↓ MOL2 SDF SMILES Flexibase

53662551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-aminoethyl)-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 3-(2-aminoethyl)-N-[(1R)-1-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)	0.85	6.57	-91.77	5	4	2	61	277.412	6	↓ MOL2 SDF SMILES Flexibase

54415201

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]-4-nitro-benzamide 3-amino-N-[(1S)-1-methyl-2-pyrro…

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)	1.26	6.07	-48.44	4	7	1	105	293.347	5	↓ MOL2 SDF SMILES Flexibase

54415202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]-4-nitro-benzamide 3-amino-N-[(1R)-1-methyl-2-pyrro…

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)	1.26	6.55	-48.46	4	7	1	105	293.347	5	↓ MOL2 SDF SMILES Flexibase

54415397

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide 3-amino-4-nitro-N-(2-pyrrolidin-…

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)	0.93	4.85	-47.83	4	7	1	105	279.32	5	↓ MOL2 SDF SMILES Flexibase

54415398

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(methylamino)-4-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide 3-(methylamino)-4-nitro-N-(2-pyr…

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)	1.31	5.81	-47.96	3	7	1	91	293.347	6	↓ MOL2 SDF SMILES Flexibase

54416047

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydrazino-4-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide 3-hydrazino-4-nitro-N-(2-pyrroli…

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)	0.69	4.56	-48.31	5	8	1	117	294.335	6	↓ MOL2 SDF SMILES Flexibase

54416493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide 3-fluoro-4-nitro-N-(2-pyrrolidin…

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)	1.61	6.81	-48.86	2	6	1	79	282.295	5	↓ MOL2 SDF SMILES Flexibase

54416544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]-4-nitro-benzamide 3-fluoro-N-[(1S)-1-methyl-2-pyrr…

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)	1.94	8.03	-55.27	2	6	1	79	296.322	5	↓ MOL2 SDF SMILES Flexibase

54416545

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]-4-nitro-benzamide 3-fluoro-N-[(1R)-1-methyl-2-pyrr…

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)	1.94	8.5	-55.23	2	6	1	79	296.322	5	↓ MOL2 SDF SMILES Flexibase

58330809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-5-nitro-N-[(2S)-2-pyrrolidin-1-ylpropyl]benzamide 2-(methylamino)-5-nitro-N-[(2S)-…

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)	1.64	6.54	-40.68	3	7	1	91	307.374	6	↓ MOL2 SDF SMILES Flexibase

58330811

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-5-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide 2-(methylamino)-5-nitro-N-[(2R)-…

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)	1.64	6.57	-40.91	3	7	1	91	307.374	6	↓ MOL2 SDF SMILES Flexibase

62819943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(isopropylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide 2-(isopropylamino)-N-(2-pyrrolid…

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)	2.71	6.78	-39.7	3	4	1	46	276.404	6	↓ MOL2 SDF SMILES Flexibase

62820198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(isopropylamino)-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 2-(isopropylamino)-N-[(1S)-1-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	7.94	-39.8	3	4	1	46	290.431	6	↓ MOL2 SDF SMILES Flexibase

62820199

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(isopropylamino)-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 2-(isopropylamino)-N-[(1R)-1-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	8.42	-39.57	3	4	1	46	290.431	6	↓ MOL2 SDF SMILES Flexibase

62822928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide 2-amino-4-fluoro-N-(2-pyrrolidin…

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)	1.14	4.34	-42.14	4	4	1	60	252.313	4	↓ MOL2 SDF SMILES Flexibase

62822957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]benzamide 2-amino-4-fluoro-N-[(2S)-3-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)	2.25	5.95	-39.93	4	4	1	60	294.394	5	↓ MOL2 SDF SMILES Flexibase

62822958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]benzamide 2-amino-4-fluoro-N-[(2R)-3-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)	2.25	6.67	-40.63	4	4	1	60	294.394	5	↓ MOL2 SDF SMILES Flexibase

62822959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-chloro-N-[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]benzamide 2-amino-4-chloro-N-[(2S)-3-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)	2.76	6.4	-39.11	4	4	1	60	310.849	5	↓ MOL2 SDF SMILES Flexibase

62822960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-chloro-N-[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]benzamide 2-amino-4-chloro-N-[(2R)-3-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)	2.76	7.12	-39.86	4	4	1	60	310.849	5	↓ MOL2 SDF SMILES Flexibase

62823270

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 2-amino-4-fluoro-N-[(1S)-1-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)	1.47	5.58	-42.64	4	4	1	60	266.34	4	↓ MOL2 SDF SMILES Flexibase

62823271

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-4-fluoro-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 2-amino-4-fluoro-N-[(1R)-1-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)	1.47	6.05	-42.23	4	4	1	60	266.34	4	↓ MOL2 SDF SMILES Flexibase

63006767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3,5-difluoro-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 4-amino-3,5-difluoro-N-[(1S)-1-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)	1.56	5.36	-42.83	4	4	1	60	284.33	4	↓ MOL2 SDF SMILES Flexibase

63006768

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3,5-difluoro-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 4-amino-3,5-difluoro-N-[(1R)-1-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)	1.56	5.83	-42.87	4	4	1	60	284.33	4	↓ MOL2 SDF SMILES Flexibase

63006771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-(methylamino)-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 3,5-difluoro-4-(methylamino)-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)	1.93	6.17	-42.89	3	4	1	46	298.357	5	↓ MOL2 SDF SMILES Flexibase

63006772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-(methylamino)-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 3,5-difluoro-4-(methylamino)-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)	1.93	6.64	-42.92	3	4	1	46	298.357	5	↓ MOL2 SDF SMILES Flexibase

63007245

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(ethylamino)-3,5-difluoro-N-(2-pyrrolidin-1-ylethyl)benzamide 4-(ethylamino)-3,5-difluoro-N-(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)	1.98	5.75	-42.4	3	4	1	46	298.357	6	↓ MOL2 SDF SMILES Flexibase

63007246

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3,5-difluoro-N-(2-pyrrolidin-1-ylethyl)benzamide 4-amino-3,5-difluoro-N-(2-pyrrol…

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)	1.23	4.13	-42.69	4	4	1	60	270.303	4	↓ MOL2 SDF SMILES Flexibase

63007247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-(methylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide 3,5-difluoro-4-(methylamino)-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)	1.60	4.94	-42.72	3	4	1	46	284.33	5	↓ MOL2 SDF SMILES Flexibase

63007838

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-hydrazino-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 3,5-difluoro-4-hydrazino-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)	1.32	5.15	-44.11	5	5	1	72	299.345	5	↓ MOL2 SDF SMILES Flexibase

63007839

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-hydrazino-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 3,5-difluoro-4-hydrazino-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)	1.32	5.63	-44.31	5	5	1	72	299.345	5	↓ MOL2 SDF SMILES Flexibase

63008101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-difluoro-4-hydrazino-N-(2-pyrrolidin-1-ylethyl)benzamide 3,5-difluoro-4-hydrazino-N-(2-py…

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)	0.99	3.92	-43.94	5	5	1	72	285.318	5	↓ MOL2 SDF SMILES Flexibase

63010898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3-fluoro-N-[(2S)-3-methyl-2-pyrrolidin-1-yl-butyl]benzamide 4-amino-3-fluoro-N-[(2S)-3-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)	2.25	5.67	-43.85	4	4	1	60	294.394	5	↓ MOL2 SDF SMILES Flexibase

63010899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3-fluoro-N-[(2R)-3-methyl-2-pyrrolidin-1-yl-butyl]benzamide 4-amino-3-fluoro-N-[(2R)-3-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)	2.25	6.36	-44.23	4	4	1	60	294.394	5	↓ MOL2 SDF SMILES Flexibase

63011674

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trifluoro-N-(2-pyrrolidin-1-ylethyl)benzamide 3,4,5-trifluoro-N-(2-pyrrolidin-…

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	6.26	-45.99	2	3	1	34	273.278	4	↓ MOL2 SDF SMILES Flexibase

63011732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trifluoro-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 3,4,5-trifluoro-N-[(1S)-1-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)	2.24	7.47	-46.55	2	3	1	34	287.305	4	↓ MOL2 SDF SMILES Flexibase

63011733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4,5-trifluoro-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]benzamide 3,4,5-trifluoro-N-[(1R)-1-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)	2.24	7.95	-46.42	2	3	1	34	287.305	4	↓ MOL2 SDF SMILES Flexibase

63733261

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3-nitro-N-[(2S)-2-pyrrolidin-1-ylpropyl]benzamide 4-amino-3-nitro-N-[(2S)-2-pyrrol…

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)	1.26	5.42	-49.39	4	7	1	105	293.347	5	↓ MOL2 SDF SMILES Flexibase

55042187

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(allylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide 2-(allylamino)-N-(2-pyrrolidin-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)	2.02	6.6	-40.18	3	4	1	46	274.388	7	↓ MOL2 SDF SMILES Flexibase

65495262

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(isopropylcarbamoylamino)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide 4-(isopropylcarbamoylamino)-N-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)	1.52	7.02	-40.19	3	6	1	66	333.456	6	↓ MOL2 SDF SMILES Flexibase

69702996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3,3-dimethylbutanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide 4-[(3,3-dimethylbutanoylamino)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)	2.42	7.78	-46.59	3	5	1	63	346.495	8	↓ MOL2 SDF SMILES Flexibase

55414855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(butanoylamino)-N-(1,1-dimethyl-2-pyrrolidin-1-yl-ethyl)benzamide 3-(butanoylamino)-N-(1,1-dimethy…

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	8.58	-51.83	3	5	1	63	332.468	7	↓ MOL2 SDF SMILES Flexibase

65517306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(isopropylcarbamoylamino)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide 2-(isopropylcarbamoylamino)-N-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)	1.47	7.3	-44.71	3	6	1	66	333.456	6	↓ MOL2 SDF SMILES Flexibase

65533459

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-3-nitro-N-[(2R)-2-pyrrolidin-1-ylpropyl]benzamide 4-amino-3-nitro-N-[(2R)-2-pyrrol…

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)	1.26	5.44	-49.69	4	7	1	105	293.347	5	↓ MOL2 SDF SMILES Flexibase

65562227

Analogs

7435846

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(dimethylsulfamoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide 4-(dimethylsulfamoyl)-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)	0.65	5.76	-44.35	1	6	1	62	340.469	6	↓ MOL2 SDF SMILES Flexibase

69737634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(pentanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide 4-[(pentanoylamino)methyl]-N-(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)	2.39	7.45	-48.01	3	5	1	63	332.468	9	↓ MOL2 SDF SMILES Flexibase

69770656

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(hexanoylamino)methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide 4-[(hexanoylamino)methyl]-N-(2-p…

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	8.23	-47.99	3	5	1	63	346.495	10	↓ MOL2 SDF SMILES Flexibase

69895884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide 4-chloro-2-methoxy-N-(2-pyrrolid…

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)	2.77	7.15	-44.19	2	4	1	43	283.779	5	↓ MOL2 SDF SMILES Flexibase

70197258

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1S)-1-methyl-2-pyrrolidin-1-yl-ethyl]-4-nitro-benzamide 2-chloro-N-[(1S)-1-methyl-2-pyrr…

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	8.52	-51.37	2	6	1	79	312.777	5	↓ MOL2 SDF SMILES Flexibase

70197259

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]-4-nitro-benzamide 2-chloro-N-[(1R)-1-methyl-2-pyrr…

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	8.99	-51.39	2	6	1	79	312.777	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11504
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 = 11504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11504&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": "11504"        

    });
</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