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

36097956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-isopropoxy-3-[(5-methyl-2-furyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2S)-1-isopropoxy-3-[(5-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)	1.67	5.78	-34.07	2	5	1	56	312.43	9	↓ MOL2 SDF SMILES Flexibase

36097958

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-isopropoxy-3-[(5-methyl-2-furyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2S)-1-isopropoxy-3-[(5-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)	1.67	6.84	-33.19	2	5	1	56	312.43	9	↓ MOL2 SDF SMILES Flexibase

36097960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(5-methyl-2-furyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]pentan-2-ol (2S)-1-[(5-methyl-2-furyl)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)	2.39	6.35	-33.64	2	4	1	47	282.404	8	↓ MOL2 SDF SMILES Flexibase

36097962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(5-methyl-2-furyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]pentan-2-ol (2R)-1-[(5-methyl-2-furyl)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)	2.39	6.63	-33.18	2	4	1	47	282.404	8	↓ MOL2 SDF SMILES Flexibase

36097968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-isobutoxy-3-[(5-methyl-2-furyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2S)-1-isobutoxy-3-[(5-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)	2.06	6.73	-35.24	2	5	1	56	326.457	10	↓ MOL2 SDF SMILES Flexibase

36097970

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-isobutoxy-3-[(5-methyl-2-furyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2S)-1-isobutoxy-3-[(5-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)	2.06	7.59	-32.99	2	5	1	56	326.457	10	↓ MOL2 SDF SMILES Flexibase

36097976

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(5-methyl-2-furyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]butan-2-ol (2S)-1-[(5-methyl-2-furyl)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)	1.83	5.57	-33.35	2	4	1	47	268.377	7	↓ MOL2 SDF SMILES Flexibase

36097978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(5-methyl-2-furyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]butan-2-ol (2R)-1-[(5-methyl-2-furyl)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)	1.83	5.89	-33.72	2	4	1	47	268.377	7	↓ MOL2 SDF SMILES Flexibase

36097979

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(5-methyl-2-furyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]hex-5-en-2-ol (2R)-1-[(5-methyl-2-furyl)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)	2.37	7.17	-33.88	2	4	1	47	294.415	9	↓ MOL2 SDF SMILES Flexibase

36097981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(5-methyl-2-furyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]hex-5-en-2-ol (2R)-1-[(5-methyl-2-furyl)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)	2.37	7.95	-32.07	2	4	1	47	294.415	9	↓ MOL2 SDF SMILES Flexibase

36097983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(5-methyl-2-furyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2R)-1-[(5-methyl-2-furyl)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)	1.33	5.02	-29.85	2	4	1	47	254.35	6	↓ MOL2 SDF SMILES Flexibase

36097985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(5-methyl-2-furyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2R)-1-[(5-methyl-2-furyl)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)	1.33	5.36	-28.25	2	4	1	47	254.35	6	↓ MOL2 SDF SMILES Flexibase

36097987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-tert-butoxy-3-[(5-methyl-2-furyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2S)-1-tert-butoxy-3-[(5-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)	2.12	6.37	-35.32	2	5	1	56	326.457	9	↓ MOL2 SDF SMILES Flexibase

36097989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-tert-butoxy-3-[(5-methyl-2-furyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]propan-2-ol (2S)-1-tert-butoxy-3-[(5-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)	2.12	7.22	-33.02	2	5	1	56	326.457	9	↓ MOL2 SDF SMILES Flexibase

36097994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(5-methyl-2-furyl)methyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]-3-prop-2-ynoxy-propan-2-o (2S)-1-[(5-methyl-2-furyl)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)	1.09	5.57	-37.22	2	5	1	56	308.398	9	↓ MOL2 SDF SMILES Flexibase

36097996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(5-methyl-2-furyl)methyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]-3-prop-2-ynoxy-propan-2-o (2S)-1-[(5-methyl-2-furyl)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)	1.09	6.63	-36.17	2	5	1	56	308.398	9	↓ MOL2 SDF SMILES Flexibase

52455801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1-(5-methyl-2-furyl)methanamine N-[[(2S,5R)-5-(aminomethyl)tetra…

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)	0.39	4.6	-95.32	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase

52455804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1-(5-methyl-2-furyl)methanamine N-[[(2R,5R)-5-(aminomethyl)tetra…

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)	0.39	4.71	-95.05	4	4	2	54	240.347	5	↓ MOL2 SDF SMILES Flexibase

52455883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2S,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]-1-(5-methyl-2-furyl)methanami N-methyl-N-[[(2S,5R)-5-(methylam…

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)	1.37	6.61	-92.23	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52455885

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(2R,5R)-5-(methylaminomethyl)tetrahydrofuran-2-yl]methyl]-1-(5-methyl-2-furyl)methanami N-methyl-N-[[(2R,5R)-5-(methylam…

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)	1.37	6.65	-91.74	3	4	2	43	254.374	6	↓ MOL2 SDF SMILES Flexibase

52455887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-[[methyl-[(5-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)	1.39	7.34	-90.13	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52455889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-[[methyl-[(5-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)	1.39	7.51	-92.26	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52455891

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-[[methyl-[(5-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)	1.39	7.35	-90.57	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52455893

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-[[methyl-[(5-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)	1.39	7.3	-90.72	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52455895

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-a N-[[(2S,5R)-5-[[methyl-[(5-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)	1.89	8.09	-91.57	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52455897

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-a N-[[(2R,5R)-5-[[methyl-[(5-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)	1.89	8.26	-93.92	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52455899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-a N-[[(2S,5S)-5-[[methyl-[(5-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)	1.89	8.1	-92.02	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52455901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-a N-[[(2R,5S)-5-[[methyl-[(5-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)	1.89	8.19	-93.96	3	4	2	43	282.428	8	↓ MOL2 SDF SMILES Flexibase

52455903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-a N-[[(2R,5S)-5-[[methyl-[(5-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)	2.04	7.85	-89.9	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52455905

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-a N-[[(2R,5R)-5-[[methyl-[(5-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)	2.04	8.02	-90.73	3	4	2	43	282.428	7	↓ MOL2 SDF SMILES Flexibase

52455911

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5S)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]p 2-methyl-N-[[(2R,5S)-5-[[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)	2.55	8.42	-90.65	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52455913

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5R)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]p 2-methyl-N-[[(2R,5R)-5-[[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)	2.55	8.45	-90.21	3	4	2	43	296.455	7	↓ MOL2 SDF SMILES Flexibase

52455915

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5S)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]p 2-methyl-N-[[(2R,5S)-5-[[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)	2.14	8.91	-94.09	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52455917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5R)-5-[[methyl-[(5-methyl-2-furyl)methyl]amino]methyl]tetrahydrofuran-2-yl]methyl]p 2-methyl-N-[[(2R,5R)-5-[[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)	2.14	8.95	-93.69	3	4	2	43	296.455	8	↓ MOL2 SDF SMILES Flexibase

52456766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-1-(2-furyl)-N-methyl-methanamine N-[[(2S,5R)-5-(aminomethyl)tetra…

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)	0.16	3.79	-95.19	4	4	2	54	226.32	5	↓ MOL2 SDF SMILES Flexibase

52456767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-1-(2-furyl)-N-methyl-methanamine N-[[(2R,5R)-5-(aminomethyl)tetra…

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)	0.16	3.89	-94.99	4	4	2	54	226.32	5	↓ MOL2 SDF SMILES Flexibase

52456848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5R)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2S,5R)-5-[[2-furylmethyl(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)	1.15	5.65	-90.23	3	4	2	43	240.347	6	↓ MOL2 SDF SMILES Flexibase

52456850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5R)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2R,5R)-5-[[2-furylmethyl(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)	1.15	5.74	-90.8	3	4	2	43	240.347	6	↓ MOL2 SDF SMILES Flexibase

52456852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,5S)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2S,5S)-5-[[2-furylmethyl(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)	1.15	5.8	-92.34	3	4	2	43	240.347	6	↓ MOL2 SDF SMILES Flexibase

52456854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,5S)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]-N-methyl-methanamine 1-[(2R,5S)-5-[[2-furylmethyl(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)	1.15	5.76	-92.36	3	4	2	43	240.347	6	↓ MOL2 SDF SMILES Flexibase

52456856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-[[2-furylmethyl(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)	1.17	6.61	-91.19	3	4	2	43	254.374	7	↓ MOL2 SDF SMILES Flexibase

52456858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-[[2-furylmethyl(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)	1.17	6.59	-90.44	3	4	2	43	254.374	7	↓ MOL2 SDF SMILES Flexibase

52456860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-[[2-furylmethyl(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)	1.17	6.53	-90.51	3	4	2	43	254.374	7	↓ MOL2 SDF SMILES Flexibase

52456862

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-[[2-furylmethyl(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)	1.17	6.6	-92.06	3	4	2	43	254.374	7	↓ MOL2 SDF SMILES Flexibase

52456864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5R)-5-[[2-furylmethyl(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)	1.67	7.37	-92.7	3	4	2	43	268.401	8	↓ MOL2 SDF SMILES Flexibase

52456866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5R)-5-[[2-furylmethyl(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)	1.67	7.34	-92	3	4	2	43	268.401	8	↓ MOL2 SDF SMILES Flexibase

52456868

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5S)-5-[[2-furylmethyl(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)	1.67	7.28	-91.98	3	4	2	43	268.401	8	↓ MOL2 SDF SMILES Flexibase

52456870

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5S)-5-[[2-furylmethyl(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)	1.67	7.37	-93.66	3	4	2	43	268.401	8	↓ MOL2 SDF SMILES Flexibase

52456873

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5R)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5R)-5-[[2-furylmethyl(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)	1.82	7.04	-89.42	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

52456874

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[2-furylmethyl(methyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5R)-5-[[2-furylmethyl(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)	1.82	7.12	-89.9	3	4	2	43	268.401	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 32371
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 = 32371 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=32371&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": "32371"        

    });
</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