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Analogs

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Popular Name: (3R)-N-(cyclopropylmethyl)-N-ethyl-azepan-3-amine (3R)-N-(cyclopropylmethyl)-N-eth…

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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) 1.92 6.61 -105.24 3 2 2 21 198.354 4 ↓
Hi High (pH 8-9.5) 1.92 3.35 -0.65 1 2 0 15 196.338 4 ↓
Hi High (pH 8-9.5) 1.92 4.51 -37.17 2 2 1 20 197.346 4 ↓

Analogs

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Popular Name: (3S)-N-(cyclopropylmethyl)-N-ethyl-azepan-3-amine (3S)-N-(cyclopropylmethyl)-N-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.92 6.71 -106.15 3 2 2 21 198.354 4 ↓
Hi High (pH 8-9.5) 1.92 3.3 -0.45 1 2 0 15 196.338 4 ↓
Hi High (pH 8-9.5) 1.92 4.73 -38.09 2 2 1 20 197.346 4 ↓

Parameters Provided:

ring.id = 260559
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 = 260559 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=260559&filter.purchasability=annotated

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