UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyl-indan-2-amine 2-(aminomethyl)-N-(cyclopropylme…

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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) 2.25 8.01 -123.96 4 2 2 32 246.398 5 ↓
Hi High (pH 8-9.5) 2.25 5.92 -1.93 2 2 0 29 244.382 5 ↓
Mid Mid (pH 6-8) 2.25 6.19 -46.21 3 2 1 31 245.39 5 ↓

Analogs

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Popular Name: (1S,2R)-N2-(cyclopropylmethyl)-N2-ethyl-N1-methyl-indane-1,2-diamine (1S,2R)-N2-(cyclopropylmethyl)-N…

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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) 2.94 8.33 -33.47 2 2 1 16 245.39 5 ↓
Hi High (pH 8-9.5) 2.94 7.1 -2.23 1 2 0 15 244.382 5 ↓
Lo Low (pH 4.5-6) 2.94 9.63 -114.07 3 2 2 21 246.398 5 ↓

Analogs

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Popular Name: (1S,2S)-N2-(cyclopropylmethyl)-N2-ethyl-N1-methyl-indane-1,2-diamine (1S,2S)-N2-(cyclopropylmethyl)-N…

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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) 2.94 7.54 -32.94 2 2 1 16 245.39 5 ↓
Hi High (pH 8-9.5) 2.94 5.51 -2.17 1 2 0 15 244.382 5 ↓
Lo Low (pH 4.5-6) 2.94 8.74 -109.49 3 2 2 21 246.398 5 ↓

Analogs

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Popular Name: (1R,2S)-N2-(cyclopropylmethyl)-N2-ethyl-N1-propyl-indane-1,2-diamine (1R,2S)-N2-(cyclopropylmethyl)-N…

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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) 3.81 10.72 -33.67 2 2 1 16 273.444 7 ↓
Hi High (pH 8-9.5) 3.81 9.36 -31.96 2 2 1 20 273.444 7 ↓
Hi High (pH 8-9.5) 3.81 8.57 -1.8 1 2 0 15 272.436 7 ↓

Analogs

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Popular Name: (1S,2S)-N2-(cyclopropylmethyl)-N2-ethyl-N1-propyl-indane-1,2-diamine (1S,2S)-N2-(cyclopropylmethyl)-N…

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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) 3.81 9.68 -33.02 2 2 1 16 273.444 7 ↓
Hi High (pH 8-9.5) 3.81 7.02 -1.49 1 2 0 15 272.436 7 ↓
Hi High (pH 8-9.5) 3.81 9.05 -34.38 2 2 1 20 273.444 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N2-(cyclopropylmethyl)-N2-ethyl-N1-propyl-indane-1,2-diamine (1R,2R)-N2-(cyclopropylmethyl)-N…

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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) 3.81 9.19 -33.45 2 2 1 16 273.444 7 ↓
Hi High (pH 8-9.5) 3.81 6.98 -1.93 1 2 0 15 272.436 7 ↓
Hi High (pH 8-9.5) 3.81 8.11 -37.23 2 2 1 20 273.444 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N2-(cyclopropylmethyl)-N2-ethyl-N1-propyl-indane-1,2-diamine (1S,2R)-N2-(cyclopropylmethyl)-N…

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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) 3.81 11.07 -28.77 2 2 1 16 273.444 7 ↓
Hi High (pH 8-9.5) 3.81 9.61 -34.53 2 2 1 20 273.444 7 ↓
Hi High (pH 8-9.5) 3.81 7.82 -0.99 1 2 0 15 272.436 7 ↓

Analogs

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Popular Name: (1R,2S)-N2-(cyclopropylmethyl)-N1,N2-diethyl-indane-1,2-diamine (1R,2S)-N2-(cyclopropylmethyl)-N…

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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) 3.31 9.96 -33.4 2 2 1 16 259.417 6 ↓
Hi High (pH 8-9.5) 3.31 7.81 -1.9 1 2 0 15 258.409 6 ↓
Mid Mid (pH 6-8) 3.31 10.71 -111.12 3 2 2 21 260.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N2-(cyclopropylmethyl)-N1,N2-diethyl-indane-1,2-diamine (1S,2S)-N2-(cyclopropylmethyl)-N…

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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) 3.31 8.62 -31.72 2 2 1 16 259.417 6 ↓
Hi High (pH 8-9.5) 3.31 7.24 -1.03 1 2 0 15 258.409 6 ↓
Mid Mid (pH 6-8) 3.31 10.03 -111 3 2 2 21 260.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N2-(cyclopropylmethyl)-N1,N2-diethyl-indane-1,2-diamine (1R,2R)-N2-(cyclopropylmethyl)-N…

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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) 3.31 8.42 -33.28 2 2 1 16 259.417 6 ↓
Hi High (pH 8-9.5) 3.31 6.22 -2.03 1 2 0 15 258.409 6 ↓
Mid Mid (pH 6-8) 3.31 9.55 -108.68 3 2 2 21 260.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N2-(cyclopropylmethyl)-N1,N2-diethyl-indane-1,2-diamine (1S,2R)-N2-(cyclopropylmethyl)-N…

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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) 3.31 10.3 -28.37 2 2 1 16 259.417 6 ↓
Hi High (pH 8-9.5) 3.31 7.05 -1.15 1 2 0 15 258.409 6 ↓
Mid Mid (pH 6-8) 3.31 10.14 -105.03 3 2 2 21 260.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N2-(cyclopropylmethyl)-N2-ethyl-indane-1,2-diamine (1S,2R)-N2-(cyclopropylmethyl)-N…

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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) 0.68 7.52 -33.2 3 2 1 30 231.363 4 ↓
Hi High (pH 8-9.5) 0.68 6.07 -1.47 2 2 0 29 230.355 4 ↓
Mid Mid (pH 6-8) 0.68 7.85 -121.66 4 2 2 32 232.371 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N2-(cyclopropylmethyl)-N2-ethyl-indane-1,2-diamine (1S,2S)-N2-(cyclopropylmethyl)-N…

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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) 0.68 6.78 -31.78 3 2 1 30 231.363 4 ↓
Hi High (pH 8-9.5) 0.68 4.74 -2.13 2 2 0 29 230.355 4 ↓
Mid Mid (pH 6-8) 0.68 7.08 -116.08 4 2 2 32 232.371 4 ↓

Analogs

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Popular Name: (1S,2R)-2-[cyclopropylmethyl(ethyl)amino]indan-1-ol (1S,2R)-2-[cyclopropylmethyl(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) 2.38 7.21 -31.65 2 2 1 25 232.347 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[cyclopropylmethyl(ethyl)amino]indan-1-ol (1S,2S)-2-[cyclopropylmethyl(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) 2.38 6.63 -32.35 2 2 1 25 232.347 4 ↓

Analogs

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Popular Name: [2-(cyclopropylmethylamino)indan-2-yl]methanol [2-(cyclopropylmethylamino)indan…

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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) 2.19 5.02 -42.52 3 2 1 37 218.32 4 ↓
Hi High (pH 8-9.5) 2.19 3.87 -3.12 2 2 0 32 217.312 4 ↓

Parameters Provided:

ring.id = 325018
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 = 325018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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