UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,3S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-piperidin-3-amine (2S,3S)-2-(5-chloro-2,3-dihydro-…

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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) 1.50 3.82 -39.96 3 4 1 49 283.779 1 ↓
Lo Low (pH 4.5-6) 1.50 5.6 -116.04 4 4 2 51 284.787 1 ↓
Lo Low (pH 4.5-6) 1.50 5.24 -34.02 3 4 1 49 283.779 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-piperidin-3-amine (2S,3R)-2-(5-chloro-2,3-dihydro-…

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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) 1.50 3.13 -44.69 3 4 1 49 283.779 1 ↓
Lo Low (pH 4.5-6) 1.50 5.15 -115.18 4 4 2 51 284.787 1 ↓
Lo Low (pH 4.5-6) 1.50 4.83 -37.84 3 4 1 49 283.779 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-piperidin-3-amine (2S,3S)-2-(2,3-dihydro-1,4-benzo…

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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) 0.70 3.28 -40.05 3 4 1 49 249.334 1 ↓
Lo Low (pH 4.5-6) 0.70 5.05 -115.32 4 4 2 51 250.342 1 ↓
Lo Low (pH 4.5-6) 0.70 4.69 -32.76 3 4 1 49 249.334 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-piperidin-3-amine (2S,3R)-2-(2,3-dihydro-1,4-benzo…

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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) 0.70 2.58 -42 3 4 1 49 249.334 1 ↓
Lo Low (pH 4.5-6) 0.70 4.61 -111.61 4 4 2 51 250.342 1 ↓
Lo Low (pH 4.5-6) 0.70 4.3 -37.11 3 4 1 49 249.334 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-piperidin-3-amine (2S,3S)-2-(5-bromo-2,3-dihydro-1…

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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) 1.63 3.93 -39.6 3 4 1 49 328.23 1 ↓
Lo Low (pH 4.5-6) 1.63 5.72 -115.54 4 4 2 51 329.238 1 ↓
Lo Low (pH 4.5-6) 1.63 5.36 -33.81 3 4 1 49 328.23 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methyl-piperidin-3-amine (2S,3R)-2-(5-bromo-2,3-dihydro-1…

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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) 1.63 3.25 -44.55 3 4 1 49 328.23 1 ↓
Lo Low (pH 4.5-6) 1.63 5.27 -115.07 4 4 2 51 329.238 1 ↓
Lo Low (pH 4.5-6) 1.63 4.95 -37.68 3 4 1 49 328.23 1 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-piperidin-3-amine (2S,3S)-2-(5-chloro-2,3-dihydro-…

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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) 1.88 4.56 -40.17 3 4 1 49 297.806 2 ↓
Lo Low (pH 4.5-6) 1.88 6.22 -115.1 4 4 2 51 298.814 2 ↓
Lo Low (pH 4.5-6) 1.88 5.87 -32.57 3 4 1 49 297.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-piperidin-3-amine (2S,3R)-2-(5-chloro-2,3-dihydro-…

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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) 1.88 3.88 -44.84 3 4 1 49 297.806 2 ↓
Lo Low (pH 4.5-6) 1.88 5.79 -114.95 4 4 2 51 298.814 2 ↓
Lo Low (pH 4.5-6) 1.88 5.47 -36.07 3 4 1 49 297.806 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-piperidin-3-amine (2S,3S)-2-(2,3-dihydro-1,4-benzo…

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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) 1.07 4.04 -40.24 3 4 1 49 263.361 2 ↓
Lo Low (pH 4.5-6) 1.07 5.34 -31.15 3 4 1 49 263.361 2 ↓
Lo Low (pH 4.5-6) 1.07 5.69 -114.15 4 4 2 51 264.369 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-piperidin-3-amine (2S,3R)-2-(2,3-dihydro-1,4-benzo…

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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) 1.07 3.36 -42.12 3 4 1 49 263.361 2 ↓
Lo Low (pH 4.5-6) 1.07 5.25 -111.16 4 4 2 51 264.369 2 ↓
Lo Low (pH 4.5-6) 1.07 4.94 -35.16 3 4 1 49 263.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-piperidin-3-amine (2S,3S)-2-(5-bromo-2,3-dihydro-1…

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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) 2.01 4.69 -39.88 3 4 1 49 342.257 2 ↓
Lo Low (pH 4.5-6) 2.01 6.35 -114.63 4 4 2 51 343.265 2 ↓
Lo Low (pH 4.5-6) 2.01 6 -32.38 3 4 1 49 342.257 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-ethyl-piperidin-3-amine (2S,3R)-2-(5-bromo-2,3-dihydro-1…

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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) 2.01 4.01 -44.76 3 4 1 49 342.257 2 ↓
Lo Low (pH 4.5-6) 2.01 5.91 -114.82 4 4 2 51 343.265 2 ↓
Lo Low (pH 4.5-6) 2.01 5.59 -35.84 3 4 1 49 342.257 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-piperidin-3-amine (2S,3S)-2-(5-chloro-2,3-dihydro-…

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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 5.32 -40.52 3 4 1 49 311.833 3 ↓
Lo Low (pH 4.5-6) 2.38 6.97 -116.9 4 4 2 51 312.841 3 ↓
Lo Low (pH 4.5-6) 2.38 6.61 -33.03 3 4 1 49 311.833 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-piperidin-3-amine (2S,3R)-2-(5-chloro-2,3-dihydro-…

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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 4.64 -45 3 4 1 49 311.833 3 ↓
Lo Low (pH 4.5-6) 2.38 6.53 -116.58 4 4 2 51 312.841 3 ↓
Lo Low (pH 4.5-6) 2.38 6.22 -36.63 3 4 1 49 311.833 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propyl-piperidin-3-amine (2S,3S)-2-(2,3-dihydro-1,4-benzo…

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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) 1.58 4.78 -40.58 3 4 1 49 277.388 3 ↓
Lo Low (pH 4.5-6) 1.58 6.44 -116 4 4 2 51 278.396 3 ↓
Lo Low (pH 4.5-6) 1.58 6.08 -31.66 3 4 1 49 277.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propyl-piperidin-3-amine (2S,3R)-2-(2,3-dihydro-1,4-benzo…

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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) 1.58 4.1 -42.21 3 4 1 49 277.388 3 ↓
Lo Low (pH 4.5-6) 1.58 5.99 -112.76 4 4 2 51 278.396 3 ↓
Lo Low (pH 4.5-6) 1.58 5.69 -35.72 3 4 1 49 277.388 3 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-piperidin-3-amine (2S,3S)-2-(5-bromo-2,3-dihydro-1…

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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) 2.51 5.44 -40.16 3 4 1 49 356.284 3 ↓
Lo Low (pH 4.5-6) 2.51 7.1 -116.51 4 4 2 51 357.292 3 ↓
Lo Low (pH 4.5-6) 2.51 6.74 -32.82 3 4 1 49 356.284 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-propyl-piperidin-3-amine (2S,3R)-2-(5-bromo-2,3-dihydro-1…

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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) 2.51 4.76 -44.89 3 4 1 49 356.284 3 ↓
Lo Low (pH 4.5-6) 2.51 6.65 -116.45 4 4 2 51 357.292 3 ↓
Lo Low (pH 4.5-6) 2.51 6.34 -36.43 3 4 1 49 356.284 3 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-piperidin-3-amine (2S,3S)-2-(5-chloro-2,3-dihydro-…

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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) 2.17 4.95 -40.33 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.17 6.52 -113.92 4 4 2 51 312.841 2 ↓
Lo Low (pH 4.5-6) 2.17 6.13 -30.91 3 4 1 49 311.833 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-piperidin-3-amine (2S,3R)-2-(5-chloro-2,3-dihydro-…

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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) 2.17 4.12 -44.66 3 4 1 49 311.833 2 ↓
Lo Low (pH 4.5-6) 2.17 6.05 -113.15 4 4 2 51 312.841 2 ↓
Lo Low (pH 4.5-6) 2.17 5.75 -34.6 3 4 1 49 311.833 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-piperidin-3-amine (2S,3S)-2-(2,3-dihydro-1,4-benzo…

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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) 1.37 4.4 -40.33 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.37 5.97 -113.31 4 4 2 51 278.396 2 ↓
Lo Low (pH 4.5-6) 1.37 5.6 -29.87 3 4 1 49 277.388 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isopropyl-piperidin-3-amine (2S,3R)-2-(2,3-dihydro-1,4-benzo…

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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) 1.37 3.57 -42.19 3 4 1 49 277.388 2 ↓
Lo Low (pH 4.5-6) 1.37 5.51 -109.86 4 4 2 51 278.396 2 ↓
Lo Low (pH 4.5-6) 1.37 5.21 -33.76 3 4 1 49 277.388 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-piperidin-3-amine (2S,3S)-2-(5-bromo-2,3-dihydro-1…

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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) 2.31 5.07 -40.08 3 4 1 49 356.284 2 ↓
Lo Low (pH 4.5-6) 2.31 6.64 -113.5 4 4 2 51 357.292 2 ↓
Lo Low (pH 4.5-6) 2.31 6.27 -30.71 3 4 1 49 356.284 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-isopropyl-piperidin-3-amine (2S,3R)-2-(5-bromo-2,3-dihydro-1…

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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) 2.31 4.24 -44.52 3 4 1 49 356.284 2 ↓
Lo Low (pH 4.5-6) 2.31 6.18 -113.04 4 4 2 51 357.292 2 ↓
Lo Low (pH 4.5-6) 2.31 5.87 -34.35 3 4 1 49 356.284 2 ↓

Analogs

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Popular Name: (2S,3S)-1-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine (2S,3S)-1-tert-butyl-2-(2,3-dihy…

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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) 1.88 5.51 -29.16 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.88 5.89 -113.12 4 4 2 51 292.423 2 ↓

Analogs

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Popular Name: (2S,3R)-1-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine (2S,3R)-1-tert-butyl-2-(2,3-dihy…

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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) 1.88 4.97 -33 3 4 1 49 291.415 2 ↓
Lo Low (pH 4.5-6) 1.88 5.25 -109.55 4 4 2 51 292.423 2 ↓

Analogs

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Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isobutyl-piperidin-3-amine (2S,3S)-2-(2,3-dihydro-1,4-benzo…

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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 5.75 -41.17 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 1.82 6.77 -31.13 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 1.82 7.12 -115.56 4 4 2 51 292.423 3 ↓

Analogs

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Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-isobutyl-piperidin-3-amine (2S,3R)-2-(2,3-dihydro-1,4-benzo…

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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 5.07 -42.43 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 1.82 6.37 -35 3 4 1 49 291.415 3 ↓
Lo Low (pH 4.5-6) 1.82 6.67 -113.06 4 4 2 51 292.423 3 ↓

Analogs

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Popular Name: (2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methoxyethyl)piperidin-3-amine (2S,3S)-2-(2,3-dihydro-1,4-benzo…

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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 3.12 -39.01 3 5 1 59 293.387 4 ↓

Analogs

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Popular Name: (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methoxyethyl)piperidin-3-amine (2S,3R)-2-(2,3-dihydro-1,4-benzo…

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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 2.44 -43.35 3 5 1 59 293.387 4 ↓

Parameters Provided:

ring.id = 532122
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 = 532122 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=532122&filter.purchasability=annotated

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