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

36098006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]pentan-2-ol (2S)-1-[cyclopropylmethyl-[(5-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)	2.88	7.47	-33.56	2	3	1	38	252.378	8	↓ MOL2 SDF SMILES Flexibase

36098007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]pentan-2-ol (2R)-1-[cyclopropylmethyl-[(5-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)	2.88	7.83	-34.09	2	3	1	38	252.378	8	↓ MOL2 SDF SMILES Flexibase

36098009

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]-3-isobutoxy-propan-2-ol (2S)-1-[cyclopropylmethyl-[(5-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)	2.55	7.92	-35.31	2	4	1	47	296.431	10	↓ MOL2 SDF SMILES Flexibase

36098011

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]-3-isobutoxy-propan-2-ol (2R)-1-[cyclopropylmethyl-[(5-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)	2.55	7.65	-35.32	2	4	1	47	296.431	10	↓ MOL2 SDF SMILES Flexibase

36098021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]hex-5-en-2-ol (2R)-1-[cyclopropylmethyl-[(5-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)	2.87	8.34	-35.04	2	3	1	38	264.389	9	↓ MOL2 SDF SMILES Flexibase

36098022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]hex-5-en-2-ol (2S)-1-[cyclopropylmethyl-[(5-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)	2.87	8.06	-34.24	2	3	1	38	264.389	9	↓ MOL2 SDF SMILES Flexibase

36098024

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]propan-2-ol (2R)-1-[cyclopropylmethyl-[(5-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	6.19	-32.89	2	3	1	38	224.324	6	↓ MOL2 SDF SMILES Flexibase

36098026

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]propan-2-ol (2S)-1-[cyclopropylmethyl-[(5-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	5.9	-32.74	2	3	1	38	224.324	6	↓ MOL2 SDF SMILES Flexibase

36098028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-tert-butoxy-3-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]propan-2-ol (2S)-1-tert-butoxy-3-[cyclopropy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	7.55	-35.3	2	4	1	47	296.431	9	↓ MOL2 SDF SMILES Flexibase

36098030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-tert-butoxy-3-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]propan-2-ol (2R)-1-tert-butoxy-3-[cyclopropy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.62	7.29	-35.35	2	4	1	47	296.431	9	↓ MOL2 SDF SMILES Flexibase

36098032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-allyloxy-3-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]propan-2-ol (2S)-1-allyloxy-3-[cyclopropylme…

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)	2.07	6.99	-36.05	2	4	1	47	280.388	10	↓ MOL2 SDF SMILES Flexibase

36098034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-allyloxy-3-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]propan-2-ol (2R)-1-allyloxy-3-[cyclopropylme…

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)	2.07	6.73	-36.09	2	4	1	47	280.388	10	↓ MOL2 SDF SMILES Flexibase

36098035

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]-3-prop-2-ynoxy-propan-2-ol (2S)-1-[cyclopropylmethyl-[(5-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)	1.59	6.96	-38.36	2	4	1	47	278.372	9	↓ MOL2 SDF SMILES Flexibase

36098037

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]-3-prop-2-ynoxy-propan-2-ol (2R)-1-[cyclopropylmethyl-[(5-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)	1.59	6.7	-38.55	2	4	1	47	278.372	9	↓ MOL2 SDF SMILES Flexibase

36115493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[cyclopropylmethyl-[(5-methyl-2-furyl)methyl]amino]-2-methyl-propan-2-ol 1-[cyclopropylmethyl-[(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)	2.27	6.99	-32.05	2	3	1	38	238.351	6	↓ MOL2 SDF SMILES Flexibase

52345734

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[3-(methylaminomethyl)-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[3-(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)	2.03	7.66	-104.1	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase

52345735

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[3-(ethylaminomethyl)-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[3-(eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	8.5	-104.3	3	3	2	34	252.402	8	↓ MOL2 SDF SMILES Flexibase

52345736

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-furyl]methyl]propan-1-amine N-[[2-[[cyclopropylmethyl(isopro…

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)	2.91	9.25	-106.26	3	3	2	34	266.429	9	↓ MOL2 SDF SMILES Flexibase

52345737

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-furyl]methyl]propan-2-amine N-[[2-[[cyclopropylmethyl(isopro…

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)	2.70	9.01	-103.84	3	3	2	34	266.429	8	↓ MOL2 SDF SMILES Flexibase

52345739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-furyl]methyl]-2-methyl-propan-2-amine N-[[2-[[cyclopropylmethyl(isopro…

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)	3.21	9.46	-101.27	3	3	2	34	280.456	8	↓ MOL2 SDF SMILES Flexibase

52345740

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-furyl]methyl]-2-methyl-propan-1-amine N-[[2-[[cyclopropylmethyl(isopro…

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)	3.15	9.95	-106.7	3	3	2	34	280.456	9	↓ MOL2 SDF SMILES Flexibase

52345741

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[5-methyl-4-(methylaminomethyl)-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[5-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.25	8.13	-88.19	3	3	2	34	252.402	7	↓ MOL2 SDF SMILES Flexibase

52345742

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[4-(ethylaminomethyl)-5-methyl-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[4-(eth…

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)	2.63	8.98	-87.97	3	3	2	34	266.429	8	↓ MOL2 SDF SMILES Flexibase

52345743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-2-methyl-3-furyl]methyl]propan-1-amine N-[[5-[[cyclopropylmethyl(isopro…

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)	3.13	9.73	-89.51	3	3	2	34	280.456	9	↓ MOL2 SDF SMILES Flexibase

52345744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[4-[(isopropylamino)methyl]-5-methyl-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[4-[(is…

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)	2.92	9.51	-87.12	3	3	2	34	280.456	8	↓ MOL2 SDF SMILES Flexibase

52345746

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-2-methyl-3-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[[cyclopropylmethyl(isopro…

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	9.93	-85.92	3	3	2	34	294.483	8	↓ MOL2 SDF SMILES Flexibase

52345747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-2-methyl-3-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[[cyclopropylmethyl(isopro…

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)	3.37	10.43	-89.9	3	3	2	34	294.483	9	↓ MOL2 SDF SMILES Flexibase

52345748

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[5-(methylaminomethyl)-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[5-(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)	2.34	7.49	-87.24	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase

52345749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[5-(ethylaminomethyl)-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[5-(eth…

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	8.33	-86.96	3	3	2	34	252.402	8	↓ MOL2 SDF SMILES Flexibase

52345750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-2-furyl]methyl]propan-1-amine N-[[5-[[cyclopropylmethyl(isopro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.22	9.08	-88.35	3	3	2	34	266.429	9	↓ MOL2 SDF SMILES Flexibase

52345751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-2-furyl]methyl]propan-2-amine N-[[5-[[cyclopropylmethyl(isopro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.01	8.84	-85.91	3	3	2	34	266.429	8	↓ MOL2 SDF SMILES Flexibase

52345753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-2-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[[cyclopropylmethyl(isopro…

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)	3.52	9.29	-84.79	3	3	2	34	280.456	8	↓ MOL2 SDF SMILES Flexibase

52345754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-2-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[[cyclopropylmethyl(isopro…

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)	3.46	9.77	-88.94	3	3	2	34	280.456	9	↓ MOL2 SDF SMILES Flexibase

52345759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(aminomethyl)-2-furyl]methyl]-N-(cyclopropylmethyl)propan-2-amine N-[[5-(aminomethyl)-2-furyl]meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	5.62	-92.16	4	3	2	45	224.348	6	↓ MOL2 SDF SMILES Flexibase

52345760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(aminomethyl)-5-methyl-2-furyl]methyl]-N-(cyclopropylmethyl)propan-2-amine N-[[4-(aminomethyl)-5-methyl-2-f…

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)	1.88	6.26	-93.07	4	3	2	45	238.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	5.86	-31.32	3	3	1	44	237.367	6	↓ MOL2 SDF SMILES Flexibase

52345761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(aminomethyl)-2-furyl]methyl]-N-(cyclopropylmethyl)propan-2-amine N-[[3-(aminomethyl)-2-furyl]meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	5.78	-110.08	4	3	2	45	224.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.36	-29.14	3	3	1	44	223.34	6	↓ MOL2 SDF SMILES Flexibase

52345791

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(aminomethyl)-4-methyl-2-furyl]methyl]-N-(cyclopropylmethyl)propan-2-amine N-[[5-(aminomethyl)-4-methyl-2-f…

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)	2.34	6.22	-92.19	4	3	2	45	238.375	6	↓ MOL2 SDF SMILES Flexibase

52345800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-(aminomethyl)-2-furyl]methyl]-N-(cyclopropylmethyl)propan-2-amine N-[[4-(aminomethyl)-2-furyl]meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.65	5.74	-92.7	4	3	2	45	224.348	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	5.33	-32.25	3	3	1	44	223.34	6	↓ MOL2 SDF SMILES Flexibase

52345801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[4-(methylaminomethyl)-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[4-(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)	2.03	7.61	-88.19	3	3	2	34	238.375	7	↓ MOL2 SDF SMILES Flexibase

52345802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[4-(ethylaminomethyl)-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[4-(eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	8.47	-89.46	3	3	2	34	252.402	8	↓ MOL2 SDF SMILES Flexibase

52345803

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-furyl]methyl]propan-1-amine N-[[5-[[cyclopropylmethyl(isopro…

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)	2.91	9.22	-91.07	3	3	2	34	266.429	9	↓ MOL2 SDF SMILES Flexibase

52345804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-furyl]methyl]propan-2-amine N-[[5-[[cyclopropylmethyl(isopro…

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)	2.70	9	-88.93	3	3	2	34	266.429	8	↓ MOL2 SDF SMILES Flexibase

52345806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[[cyclopropylmethyl(isopro…

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)	3.21	9.41	-86.48	3	3	2	34	280.456	8	↓ MOL2 SDF SMILES Flexibase

52345807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[[cyclopropylmethyl(isopro…

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)	3.15	9.92	-91.78	3	3	2	34	280.456	9	↓ MOL2 SDF SMILES Flexibase

52345901

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[4-methyl-5-(methylaminomethyl)-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[4-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	8.39	-86.55	3	3	2	34	252.402	7	↓ MOL2 SDF SMILES Flexibase

52345902

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(cyclopropylmethyl)-N-[[5-(ethylaminomethyl)-4-methyl-2-furyl]methyl]propan-2-amine N-(cyclopropylmethyl)-N-[[5-(eth…

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)	3.09	9.26	-86.21	3	3	2	34	266.429	8	↓ MOL2 SDF SMILES Flexibase

52345903

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-methyl-2-furyl]methyl]propan-1-amine N-[[5-[[cyclopropylmethyl(isopro…

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)	3.59	10.01	-87.68	3	3	2	34	280.456	9	↓ MOL2 SDF SMILES Flexibase

52345904

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-methyl-2-furyl]methyl]propan-2-amine N-[[5-[[cyclopropylmethyl(isopro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	9.77	-85.11	3	3	2	34	280.456	8	↓ MOL2 SDF SMILES Flexibase

52345906

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-methyl-2-furyl]methyl]-2-methyl-propan-2-amine N-[[5-[[cyclopropylmethyl(isopro…

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	10.2	-83.86	3	3	2	34	294.483	8	↓ MOL2 SDF SMILES Flexibase

52345907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-[[cyclopropylmethyl(isopropyl)amino]methyl]-3-methyl-2-furyl]methyl]-2-methyl-propan-1-amine N-[[5-[[cyclopropylmethyl(isopro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	10.69	-88.07	3	3	2	34	294.483	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45498
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 = 45498 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45498&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": "45498"        

    });
</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