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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-(cyclopropylmethyl)-N-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aS,7aS)-N-(cyclopropylmethy…

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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) 3.48 7.67 -36.31 2 3 1 37 251.394 4 ↓
Hi High (pH 8-9.5) 3.48 6.56 -8.51 1 3 0 32 250.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-(cyclopropylmethyl)-N-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aS,7aS)-N-(cyclopropylmethy…

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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) 3.48 7.58 -34.18 2 3 1 37 251.394 4 ↓
Hi High (pH 8-9.5) 3.48 6.29 -6.19 1 3 0 32 250.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aR,7aS)-N-(cyclopropylmethyl)-N-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2S,3aR,7aS)-N-(cyclopropylmethy…

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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) 3.48 7.51 -35.36 2 3 1 37 251.394 4 ↓
Hi High (pH 8-9.5) 3.48 6.35 -8.69 1 3 0 32 250.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aR,7aS)-N-(cyclopropylmethyl)-N-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (2R,3aR,7aS)-N-(cyclopropylmethy…

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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) 3.48 7.37 -35.35 2 3 1 37 251.394 4 ↓
Hi High (pH 8-9.5) 3.48 6.11 -6.73 1 3 0 32 250.386 4 ↓

Analogs

36200081
36200081
36200083
36200083
36200085
36200085
36200087
36200087
36136825
36136825

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1S)-1-cyclopropylethyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2- (2S,3aS,7aS)-N-[(1S)-1-cycloprop…

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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) 3.42 7.43 -31.59 2 4 1 46 295.447 6 ↓

Analogs

36200081
36200081
36200083
36200083
36200085
36200085
36200087
36200087
36136825
36136825

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-[(1R)-1-cyclopropylethyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2- (2S,3aS,7aS)-N-[(1R)-1-cycloprop…

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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) 3.42 7.57 -32 2 4 1 46 295.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1S)-1-cyclopropylethyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2- (2R,3aS,7aS)-N-[(1S)-1-cycloprop…

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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) 3.42 7.46 -31.72 2 4 1 46 295.447 6 ↓

Analogs

36200081
36200081
36200083
36200083
36200085
36200085
36200087
36200087
36136825
36136825

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-[(1R)-1-cyclopropylethyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2- (2R,3aS,7aS)-N-[(1R)-1-cycloprop…

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) 3.42 7.61 -31.75 2 4 1 46 295.447 6 ↓

Parameters Provided:

ring.id = 325241
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 = 325241 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=325241&filter.purchasability=annotated

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