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Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (1R)-1-cyclopropyl-2-(3,5-dihydr…

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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) 1.34 4.34 -41.72 3 3 1 40 233.335 3 ↓
Lo Low (pH 4.5-6) 1.34 6.08 -124.78 4 3 2 41 234.343 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (1S)-1-cyclopropyl-2-(3,5-dihydr…

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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) 1.34 4.53 -42.44 3 3 1 40 233.335 3 ↓
Lo Low (pH 4.5-6) 1.34 6.29 -126.29 4 3 2 41 234.343 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-ethanamine (1R)-1-cyclopropyl-2-(3,5-dihydr…

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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 5.66 -41.9 2 3 1 29 247.362 4 ↓
Lo Low (pH 4.5-6) 2.25 7.48 -114.35 3 3 2 30 248.37 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-ethanamine (1S)-1-cyclopropyl-2-(3,5-dihydr…

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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 6.18 -42.14 2 3 1 29 247.362 4 ↓
Lo Low (pH 4.5-6) 2.25 7.86 -115.35 3 3 2 30 248.37 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-ethanamine (1R)-1-cyclopropyl-2-(3,5-dihydr…

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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) 2.63 6.47 -40.54 2 3 1 29 261.389 5 ↓
Lo Low (pH 4.5-6) 2.63 8.33 -115.27 3 3 2 30 262.397 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-ethanamine (1S)-1-cyclopropyl-2-(3,5-dihydr…

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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) 2.63 8.6 -36.29 2 3 1 29 261.389 5 ↓
Lo Low (pH 4.5-6) 2.63 8.43 -117.7 3 3 2 30 262.397 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-(3,5-dih…

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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) 3.13 7.23 -41.3 2 3 1 29 275.416 6 ↓
Lo Low (pH 4.5-6) 3.13 9.09 -117.24 3 3 2 30 276.424 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-(3,5-dih…

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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) 3.13 7.39 -36.88 2 3 1 29 275.416 6 ↓
Lo Low (pH 4.5-6) 3.13 9.17 -119.92 3 3 2 30 276.424 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-(3,5-dihydr…

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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) 2.11 7.2 -41.22 2 4 1 49 272.372 4 ↓
Mid Mid (pH 6-8) 2.11 4.79 -9.5 1 4 0 48 271.364 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-(3,5-dihydr…

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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) 2.11 7.2 -42.38 2 4 1 49 272.372 4 ↓
Mid Mid (pH 6-8) 2.11 5.47 -6.18 1 4 0 48 271.364 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-(3,…

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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) 1.74 4.16 -10.33 2 4 0 62 257.337 3 ↓
Mid Mid (pH 6-8) 1.74 5.41 -42.91 3 4 1 63 258.345 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanenitrile (2S)-2-amino-2-cyclopropyl-3-(3,…

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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) 1.74 4.19 -7.87 2 4 0 62 257.337 3 ↓
Mid Mid (pH 6-8) 1.74 5.93 -43.75 3 4 1 63 258.345 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanenitrile (2S)-2-cyclopropyl-3-(3,5-dihydr…

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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) 2.48 7.69 -42.73 2 4 1 49 286.399 5 ↓
Mid Mid (pH 6-8) 2.48 6.05 -9.77 1 4 0 48 285.391 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanenitrile (2R)-2-cyclopropyl-3-(3,5-dihydr…

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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) 2.48 8.01 -42.47 2 4 1 49 286.399 5 ↓
Mid Mid (pH 6-8) 2.48 6.35 -5.93 1 4 0 48 285.391 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanol (1R)-1-cyclopropyl-2-(3,5-dihydr…

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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) 1.84 5.33 -36.95 2 3 1 34 234.319 3 ↓
Hi High (pH 8-9.5) 1.84 3.2 -5.28 1 3 0 33 233.311 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanol (1S)-1-cyclopropyl-2-(3,5-dihydr…

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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) 1.84 5.58 -37.11 2 3 1 34 234.319 3 ↓
Hi High (pH 8-9.5) 1.84 3.38 -5.19 1 3 0 33 233.311 3 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic (2S)-2-amino-2-cyclopropyl-3-(3,…

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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) -0.78 6.58 -76.92 4 5 1 81 277.344 4 ↓
Hi High (pH 8-9.5) -0.78 4.58 -49.05 2 5 -1 79 275.328 4 ↓
Hi High (pH 8-9.5) -0.78 6.33 -44.77 3 5 0 80 276.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic (2R)-2-amino-2-cyclopropyl-3-(3,…

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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) -0.78 6.39 -73.46 4 5 1 81 277.344 4 ↓
Hi High (pH 8-9.5) -0.78 4.94 -47.65 2 5 -1 79 275.328 4 ↓
Hi High (pH 8-9.5) -0.78 6.1 -35.31 3 5 0 80 276.336 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)propanoic (2R)-2-cyclopropyl-3-(3,5-dihydr…

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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) -0.41 7.98 -66.32 3 5 1 70 291.371 5 ↓
Hi High (pH 8-9.5) -0.41 7.41 -30.7 2 5 0 66 290.363 5 ↓
Mid Mid (pH 6-8) -0.41 6.27 -37.75 2 5 0 69 290.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)propanoic (2S)-2-cyclopropyl-3-(3,5-dihydr…

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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) -0.41 8.37 -72.09 3 5 1 70 291.371 5 ↓
Hi High (pH 8-9.5) -0.41 7.76 -31.55 2 5 0 66 290.363 5 ↓
Mid Mid (pH 6-8) -0.41 6.63 -30.86 2 5 0 69 290.363 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (2S)-2-amino-2-cyclopropyl-3-(3,…

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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 1.26 -47.72 5 5 1 83 276.36 4 ↓
Mid Mid (pH 6-8) 0.68 1.26 -10 4 5 0 82 275.352 4 ↓
Mid Mid (pH 6-8) 0.68 2.42 -36.76 5 5 1 83 276.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (2R)-2-amino-2-cyclopropyl-3-(3,…

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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 1.23 -48.56 5 5 1 83 276.36 4 ↓
Mid Mid (pH 6-8) 0.68 0.78 -7.85 4 5 0 82 275.352 4 ↓
Mid Mid (pH 6-8) 0.68 2.33 -36.51 5 5 1 83 276.36 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.81 5.07 -6.55 2 5 0 65 290.363 5 ↓
Mid Mid (pH 6-8) 1.81 6.14 -35.66 3 5 1 66 291.371 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.81 4.62 -7.01 2 5 0 65 290.363 5 ↓
Mid Mid (pH 6-8) 1.81 6.27 -37.4 3 5 1 66 291.371 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)propanamide (2R)-2-cyclopropyl-3-(3,5-dihydr…

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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) 1.06 3.77 -32.32 4 5 1 69 290.387 5 ↓
Hi High (pH 8-9.5) 1.06 2.15 -8.07 3 5 0 68 289.379 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)propanamide (2S)-2-cyclopropyl-3-(3,5-dihydr…

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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) 1.06 3.76 -39.96 4 5 1 69 290.387 5 ↓
Hi High (pH 8-9.5) 1.06 2.97 -9.43 3 5 0 68 289.379 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (2S)-2-cyclopropyl-1-(3,5-dihydr…

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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) 2.33 4.81 -40.28 3 3 1 40 247.362 3 ↓
Lo Low (pH 4.5-6) 2.33 6.52 -118.14 4 3 2 41 248.37 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine (2R)-2-cyclopropyl-1-(3,5-dihydr…

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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) 2.33 3.03 -46.47 3 3 1 40 247.362 3 ↓
Lo Low (pH 4.5-6) 2.33 5.15 -119.32 4 3 2 41 248.37 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)propan-1-ol (2S)-2-cyclopropyl-3-(3,5-dihydr…

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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) 1.69 5.32 -30.78 3 4 1 46 277.388 5 ↓
Hi High (pH 8-9.5) 1.69 4.06 -4.48 2 4 0 45 276.38 5 ↓
Mid Mid (pH 6-8) 1.69 3.33 -38.88 3 4 1 49 277.388 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)propan-1-ol (2R)-2-cyclopropyl-3-(3,5-dihydr…

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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) 1.69 4.25 -30.83 3 4 1 46 277.388 5 ↓
Hi High (pH 8-9.5) 1.69 3.41 -4.39 2 4 0 45 276.38 5 ↓
Mid Mid (pH 6-8) 1.69 3.31 -38.18 3 4 1 49 277.388 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propan-1-ol (2S)-2-cyclopropyl-3-(3,5-dihydr…

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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) 2.07 6.2 -104.73 4 4 2 51 292.423 6 ↓
Hi High (pH 8-9.5) 2.07 4.9 -4.35 2 4 0 45 290.407 6 ↓
Hi High (pH 8-9.5) 2.07 6.16 -31.06 3 4 1 46 291.415 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propan-1-ol (2R)-2-cyclopropyl-3-(3,5-dihydr…

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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) 2.07 4.18 -106.49 4 4 2 51 292.423 6 ↓
Hi High (pH 8-9.5) 2.07 4.24 -4.15 2 4 0 45 290.407 6 ↓
Hi High (pH 8-9.5) 2.07 5.09 -31 3 4 1 46 291.415 6 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 269716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=269716&filter.purchasability=annotated

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