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

11801028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(benzyl-ethyl-amino)propoxy]benzoic 4-[3-(benzyl-ethyl-amino)propoxy…

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)	3.98	1.99	-77.43	1	4	0	54	313.397	9	↓ MOL2 SDF SMILES Flexibase

36096104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3,4-dimethoxyphenyl)methyl-isopentyl-amino]-3-phenoxy-propan-2-ol (2S)-1-[(3,4-dimethoxyphenyl)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)	4.08	8.98	-50.13	2	5	1	52	388.528	12	↓ MOL2 SDF SMILES Flexibase

36096105

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3,4-dimethoxyphenyl)methyl-isopentyl-amino]-3-phenoxy-propan-2-ol (2R)-1-[(3,4-dimethoxyphenyl)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)	4.08	9.34	-49.18	2	5	1	52	388.528	12	↓ MOL2 SDF SMILES Flexibase

36096132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3,4-dimethoxyphenyl)methyl-isopentyl-amino]-3-(4-methoxyphenoxy)propan-2-ol (2S)-1-[(3,4-dimethoxyphenyl)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)	4.13	8.27	-51.82	2	6	1	62	418.554	13	↓ MOL2 SDF SMILES Flexibase

36096134

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3,4-dimethoxyphenyl)methyl-isopentyl-amino]-3-(4-methoxyphenoxy)propan-2-ol (2R)-1-[(3,4-dimethoxyphenyl)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)	4.13	8.62	-50.81	2	6	1	62	418.554	13	↓ MOL2 SDF SMILES Flexibase

36096137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(3,4-dimethoxyphenyl)methyl-isopentyl-amino]-3-(2-methylphenoxy)propan-2-ol (2R)-1-[(3,4-dimethoxyphenyl)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)	4.48	10.08	-49.13	2	5	1	52	402.555	12	↓ MOL2 SDF SMILES Flexibase

36096140

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(3,4-dimethoxyphenyl)methyl-isopentyl-amino]-3-(2-methylphenoxy)propan-2-ol (2S)-1-[(3,4-dimethoxyphenyl)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)	4.48	10.41	-49.15	2	5	1	52	402.555	12	↓ MOL2 SDF SMILES Flexibase

36096159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-isopentyl-amino]propan-2-ol (2S)-1-(4-chlorophenoxy)-3-[(3,4…

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)	4.76	9.5	-51.99	2	5	1	52	422.973	12	↓ MOL2 SDF SMILES Flexibase

36096161

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-isopentyl-amino]propan-2-ol (2R)-1-(4-chlorophenoxy)-3-[(3,4…

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)	4.76	9.86	-51	2	5	1	52	422.973	12	↓ MOL2 SDF SMILES Flexibase

36096167

Analogs

37852924
37852925

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-methoxyethyl-[(2-methoxyphenyl)methyl]amino]-3-phenoxy-propan-2-ol (2S)-1-[2-methoxyethyl-[(2-metho…

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	6.92	-39.99	2	5	1	52	346.447	11	↓ MOL2 SDF SMILES Flexibase

36096169

Analogs

37852924
37852925

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-methoxyethyl-[(2-methoxyphenyl)methyl]amino]-3-phenoxy-propan-2-ol (2R)-1-[2-methoxyethyl-[(2-metho…

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	6.68	-39.86	2	5	1	52	346.447	11	↓ MOL2 SDF SMILES Flexibase

36096186

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-methoxyethyl-[(2-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (2R)-1-[2-methoxyethyl-[(2-metho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	7.43	-39.7	2	5	1	52	360.474	11	↓ MOL2 SDF SMILES Flexibase

36096188

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-methoxyethyl-[(2-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (2S)-1-[2-methoxyethyl-[(2-metho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	7.72	-38.66	2	5	1	52	360.474	11	↓ MOL2 SDF SMILES Flexibase

36096196

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol (2S)-1-(4-chlorophenoxy)-3-[2-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	7.44	-41.65	2	5	1	52	380.892	11	↓ MOL2 SDF SMILES Flexibase

36096198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol (2R)-1-(4-chlorophenoxy)-3-[2-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.45	7.25	-40.49	2	5	1	52	380.892	11	↓ MOL2 SDF SMILES Flexibase

36096203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[isopentyl-[(2-methoxyphenyl)methyl]amino]-3-phenoxy-propan-2-ol (2S)-1-[isopentyl-[(2-methoxyphe…

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)	4.44	9.24	-38.71	2	4	1	43	358.502	11	↓ MOL2 SDF SMILES Flexibase

36096205

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[isopentyl-[(2-methoxyphenyl)methyl]amino]-3-phenoxy-propan-2-ol (2R)-1-[isopentyl-[(2-methoxyphe…

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)	4.44	9.54	-39.53	2	4	1	43	358.502	11	↓ MOL2 SDF SMILES Flexibase

36096219

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[isopentyl-[(2-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (2R)-1-[isopentyl-[(2-methoxyphe…

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)	4.84	10.3	-39.21	2	4	1	43	372.529	11	↓ MOL2 SDF SMILES Flexibase

36096220

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[isopentyl-[(2-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (2S)-1-[isopentyl-[(2-methoxyphe…

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)	4.84	10.63	-38.34	2	4	1	43	372.529	11	↓ MOL2 SDF SMILES Flexibase

36096226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-chlorophenoxy)-3-[isopentyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol (2S)-1-(4-chlorophenoxy)-3-[isop…

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)	5.12	9.67	-40.23	2	4	1	43	392.947	11	↓ MOL2 SDF SMILES Flexibase

36096228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-chlorophenoxy)-3-[isopentyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol (2R)-1-(4-chlorophenoxy)-3-[isop…

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)	5.12	10.12	-40.27	2	4	1	43	392.947	11	↓ MOL2 SDF SMILES Flexibase

36096734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(isobutyl)amino]-3-phenoxy-propan-2-ol (2S)-1-[benzyl(isobutyl)amino]-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	9.78	-40.82	2	3	1	34	314.449	9	↓ MOL2 SDF SMILES Flexibase

36096736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(isobutyl)amino]-3-phenoxy-propan-2-ol (2R)-1-[benzyl(isobutyl)amino]-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.90	9.52	-40.57	2	3	1	34	314.449	9	↓ MOL2 SDF SMILES Flexibase

36096756

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(isobutyl)amino]-3-(2-methylphenoxy)propan-2-ol (2R)-1-[benzyl(isobutyl)amino]-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	10.3	-42.35	2	3	1	34	328.476	9	↓ MOL2 SDF SMILES Flexibase

36096758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(isobutyl)amino]-3-(2-methylphenoxy)propan-2-ol (2S)-1-[benzyl(isobutyl)amino]-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	10.07	-42.59	2	3	1	34	328.476	9	↓ MOL2 SDF SMILES Flexibase

36096767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(isobutyl)amino]-3-(4-chlorophenoxy)propan-2-ol (2S)-1-[benzyl(isobutyl)amino]-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.58	10.3	-42.7	2	3	1	34	348.894	9	↓ MOL2 SDF SMILES Flexibase

36096769

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(isobutyl)amino]-3-(4-chlorophenoxy)propan-2-ol (2R)-1-[benzyl(isobutyl)amino]-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.58	10.05	-42.55	2	3	1	34	348.894	9	↓ MOL2 SDF SMILES Flexibase

36096814

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(2-methoxyethyl)amino]-3-(4-chlorophenoxy)propan-2-ol (2S)-1-[benzyl(2-methoxyethyl)am…

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)	3.44	8.04	-43.41	2	4	1	43	350.866	10	↓ MOL2 SDF SMILES Flexibase

36096816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(2-methoxyethyl)amino]-3-(4-chlorophenoxy)propan-2-ol (2R)-1-[benzyl(2-methoxyethyl)am…

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)	3.44	7.81	-43.51	2	4	1	43	350.866	10	↓ MOL2 SDF SMILES Flexibase

36096869

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(isopropyl)amino]-3-phenoxy-propan-2-ol (2S)-1-[benzyl(isopropyl)amino]-…

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	8.09	-40.84	2	3	1	34	300.422	8	↓ MOL2 SDF SMILES Flexibase

36096871

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(isopropyl)amino]-3-phenoxy-propan-2-ol (2R)-1-[benzyl(isopropyl)amino]-…

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	8.36	-40.54	2	3	1	34	300.422	8	↓ MOL2 SDF SMILES Flexibase

36096896

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl-[(1R)-1-methylpropyl]amino]-3-(2-methylphenoxy)propan-2-ol (2S)-1-[benzyl-[(1R)-1-methylpro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.39	9.61	-40.26	2	3	1	34	328.476	9	↓ MOL2 SDF SMILES Flexibase

36096897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl-[(1S)-1-methylpropyl]amino]-3-(2-methylphenoxy)propan-2-ol (2S)-1-[benzyl-[(1S)-1-methylpro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.39	9.91	-40.14	2	3	1	34	328.476	9	↓ MOL2 SDF SMILES Flexibase

36096905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl-[(1R)-1-methylpropyl]amino]-3-(4-chlorophenoxy)propan-2-ol (2S)-1-[benzyl-[(1R)-1-methylpro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	9.38	-42.16	2	3	1	34	348.894	9	↓ MOL2 SDF SMILES Flexibase

36096907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl-[(1S)-1-methylpropyl]amino]-3-(4-chlorophenoxy)propan-2-ol (2S)-1-[benzyl-[(1S)-1-methylpro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	9.68	-42.05	2	3	1	34	348.894	9	↓ MOL2 SDF SMILES Flexibase

36096936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(3-methoxypropyl)amino]-3-phenoxy-propan-2-ol (2S)-1-[benzyl(3-methoxypropyl)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)	3.03	7.82	-41.53	2	4	1	43	330.448	11	↓ MOL2 SDF SMILES Flexibase

36096938

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(3-methoxypropyl)amino]-3-phenoxy-propan-2-ol (2R)-1-[benzyl(3-methoxypropyl)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)	3.03	7.27	-41.1	2	4	1	43	330.448	11	↓ MOL2 SDF SMILES Flexibase

36096971

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol (2S)-1-[benzyl(propyl)amino]-3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	9.26	-41.56	2	3	1	34	314.449	9	↓ MOL2 SDF SMILES Flexibase

36096974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol (2R)-1-[benzyl(propyl)amino]-3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	9.61	-40.55	2	3	1	34	314.449	9	↓ MOL2 SDF SMILES Flexibase

36096982

Analogs

37849871
37849872

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[benzyl(propyl)amino]-3-(4-chlorophenoxy)propan-2-ol (2S)-1-[benzyl(propyl)amino]-3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	9.03	-43.43	2	3	1	34	334.867	9	↓ MOL2 SDF SMILES Flexibase

36096984

Analogs

37849871
37849872

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[benzyl(propyl)amino]-3-(4-chlorophenoxy)propan-2-ol (2R)-1-[benzyl(propyl)amino]-3-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	9.39	-42.55	2	3	1	34	334.867	9	↓ MOL2 SDF SMILES Flexibase

36097040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2,3-dimethoxyphenyl)methyl-isobutyl-amino]-3-phenoxy-propan-2-ol (2S)-1-[(2,3-dimethoxyphenyl)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)	3.72	8.8	-43.49	2	5	1	52	374.501	11	↓ MOL2 SDF SMILES Flexibase

36097042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2,3-dimethoxyphenyl)methyl-isobutyl-amino]-3-phenoxy-propan-2-ol (2R)-1-[(2,3-dimethoxyphenyl)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)	3.72	8.29	-40.67	2	5	1	52	374.501	11	↓ MOL2 SDF SMILES Flexibase

36097068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2,3-dimethoxyphenyl)methyl-isobutyl-amino]-3-(4-methoxyphenoxy)propan-2-ol (2S)-1-[(2,3-dimethoxyphenyl)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)	3.78	8.43	-42.83	2	6	1	62	404.527	12	↓ MOL2 SDF SMILES Flexibase

36097070

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2,3-dimethoxyphenyl)methyl-isobutyl-amino]-3-(4-methoxyphenoxy)propan-2-ol (2R)-1-[(2,3-dimethoxyphenyl)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)	3.78	8.11	-43.75	2	6	1	62	404.527	12	↓ MOL2 SDF SMILES Flexibase

36097072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2,3-dimethoxyphenyl)methyl-isobutyl-amino]-3-(2-methylphenoxy)propan-2-ol (2R)-1-[(2,3-dimethoxyphenyl)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)	4.12	9.59	-41.91	2	5	1	52	388.528	11	↓ MOL2 SDF SMILES Flexibase

36097074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2,3-dimethoxyphenyl)methyl-isobutyl-amino]-3-(2-methylphenoxy)propan-2-ol (2S)-1-[(2,3-dimethoxyphenyl)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)	4.12	9.92	-41.09	2	5	1	52	388.528	11	↓ MOL2 SDF SMILES Flexibase

36097083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-isobutyl-amino]propan-2-ol (2S)-1-(4-chlorophenoxy)-3-[(2,3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.40	9.06	-42.86	2	5	1	52	408.946	11	↓ MOL2 SDF SMILES Flexibase

36097085

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-isobutyl-amino]propan-2-ol (2R)-1-(4-chlorophenoxy)-3-[(2,3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.40	9.53	-44.79	2	5	1	52	408.946	11	↓ MOL2 SDF SMILES Flexibase

36097125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol (2S)-1-[(2,3-dimethoxyphenyl)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)	2.64	6.14	-44.6	2	7	1	71	406.499	13	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23649
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 = 23649 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23649&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": "23649"        

    });
</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