UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(4,5,6,7,8,9-hexahydro-3H-cycloocta[d]imidazol-2-ylmethyl)-2-methyl-propan-2-amine N-(4,5,6,7,8,9-hexahydro-3H-cycl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 6 -25.79 3 3 1 42 236.383 3 ↓
Hi High (pH 8-9.5) 3.02 4.92 -5.08 2 3 0 41 235.375 3 ↓
Mid Mid (pH 6-8) 3.02 6.15 -35 3 3 1 45 236.383 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9-hexahydro-3H-cycloocta[d]imidazol-2-ylmethyl)-2-methyl-propan-1-amine N-(4,5,6,7,8,9-hexahydro-3H-cycl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 7.74 -109.94 4 3 2 47 237.391 4 ↓
Hi High (pH 8-9.5) 2.96 6.53 -26.33 3 3 1 42 236.383 4 ↓
Hi High (pH 8-9.5) 2.96 5.28 -5.17 2 3 0 41 235.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4,5,6,7,8,9-hexahydro-3H-cycloocta[d]imidazol-2-ylmethyl)-2-methoxy-ethanamine N-(4,5,6,7,8,9-hexahydro-3H-cycl…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.82 4.08 -26.07 3 4 1 51 238.355 5 ↓
Hi High (pH 8-9.5) 1.82 2.99 -7.26 2 4 0 50 237.347 5 ↓
Mid Mid (pH 6-8) 1.82 4.33 -40 3 4 1 55 238.355 5 ↓

Parameters Provided:

ring.id = 324617
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 = 324617 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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