UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2R)-2-methyl-1,4-oxazepan-4-yl]ethanamine (1R)-1-cyclopropyl-2-[(2R)-2-met…

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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) 0.56 3.15 -40.47 3 3 1 40 199.318 3 ↓
Mid Mid (pH 6-8) 0.56 4.72 -122.4 4 3 2 41 200.326 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2S)-2-methyl-1,4-oxazepan-4-yl]ethanamine (1R)-1-cyclopropyl-2-[(2S)-2-met…

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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) 0.56 2.5 -40.88 3 3 1 40 199.318 3 ↓
Mid Mid (pH 6-8) 0.56 4.12 -124.12 4 3 2 41 200.326 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(2R)-2-methyl-1,4-oxazepan-4-yl]ethanamine (1R)-1-cyclopropyl-N-methyl-2-[(…

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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) 1.46 3.87 -38.2 2 3 1 29 213.345 4 ↓
Mid Mid (pH 6-8) 1.46 5.68 -107.79 3 3 2 30 214.353 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(2S)-2-methyl-1,4-oxazepan-4-yl]ethanamine (1R)-1-cyclopropyl-N-methyl-2-[(…

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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) 1.46 3.81 -39.56 2 3 1 29 213.345 4 ↓
Mid Mid (pH 6-8) 1.46 5.48 -111.87 3 3 2 30 214.353 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-[(2R)-2-methyl-1,4-oxazepan-4-yl]ethanamine (1R)-1-cyclopropyl-N-ethyl-2-[(2…

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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 5.13 -30.95 2 3 1 29 227.372 5 ↓
Mid Mid (pH 6-8) 1.84 6.61 -110.63 3 3 2 30 228.38 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-[(2R)-2-methyl-1,4-oxazepan-4-yl]ethanamine (1S)-1-cyclopropyl-N-ethyl-2-[(2…

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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 5.34 -37.16 2 3 1 29 227.372 5 ↓
Mid Mid (pH 6-8) 1.84 6.97 -110.44 3 3 2 30 228.38 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(1,4-oxazepan-4-yl)ethanamine (1R)-1-cyclopropyl-2-(1,4-oxazep…

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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) 0.19 1.9 -36.12 3 3 1 40 185.291 3 ↓
Mid Mid (pH 6-8) 0.19 3.54 -115.73 4 3 2 41 186.299 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(1,4-oxazepan-4-yl)ethanamine (1S)-1-cyclopropyl-2-(1,4-oxazep…

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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) 0.19 2.14 -36.87 3 3 1 40 185.291 3 ↓
Mid Mid (pH 6-8) 0.19 3.76 -116.58 4 3 2 41 186.299 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-(1,4-oxazepan-4-yl)ethanamine (1R)-1-cyclopropyl-N-methyl-2-(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) 1.10 3.37 -36.41 2 3 1 29 199.318 4 ↓
Mid Mid (pH 6-8) 1.10 5.14 -113.13 3 3 2 30 200.326 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-methyl-2-(1,4-oxazepan-4-yl)ethanamine (1S)-1-cyclopropyl-N-methyl-2-(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) 1.10 3.44 -35.88 2 3 1 29 199.318 4 ↓
Mid Mid (pH 6-8) 1.10 5.1 -114.02 3 3 2 30 200.326 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-(1,4-oxazepan-4-yl)ethanamine (1R)-1-cyclopropyl-N-ethyl-2-(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) 1.48 4.21 -34.93 2 3 1 29 213.345 5 ↓
Mid Mid (pH 6-8) 1.48 5.92 -112.57 3 3 2 30 214.353 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-(1,4-oxazepan-4-yl)ethanamine (1S)-1-cyclopropyl-N-ethyl-2-(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) 1.48 4.27 -34.42 2 3 1 29 213.345 5 ↓
Mid Mid (pH 6-8) 1.48 5.93 -113.53 3 3 2 30 214.353 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-(1,4-oxazepan-4-yl)ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-(1,4-oxa…

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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) 1.98 5.43 -37.28 2 3 1 29 227.372 6 ↓
Mid Mid (pH 6-8) 1.98 6.97 -110.83 3 3 2 30 228.38 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-(1,4-oxazepan-4-yl)ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-(1,4-oxa…

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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) 1.98 5.22 -38.54 2 3 1 29 227.372 6 ↓
Mid Mid (pH 6-8) 1.98 6.95 -111.18 3 3 2 30 228.38 6 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(2…

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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) 0.95 2.09 -6.79 2 4 0 62 223.32 3 ↓
Mid Mid (pH 6-8) 0.95 3.93 -41.93 3 4 1 63 224.328 3 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(2…

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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) 0.95 1.49 -7.72 2 4 0 62 223.32 3 ↓
Mid Mid (pH 6-8) 0.95 3.49 -44.57 3 4 1 63 224.328 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 0.96 4.61 -38.16 2 4 1 49 224.328 4 ↓
Mid Mid (pH 6-8) 0.96 2.33 -4.79 1 4 0 48 223.32 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 0.96 3.94 -39.06 2 4 1 49 224.328 4 ↓
Mid Mid (pH 6-8) 0.96 1.53 -5.69 1 4 0 48 223.32 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-(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) 0.58 1.7 -6.29 2 4 0 62 209.293 3 ↓
Mid Mid (pH 6-8) 0.58 3.22 -41.82 3 4 1 63 210.301 3 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanenitrile (2S)-2-amino-2-cyclopropyl-3-(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) 0.58 1.78 -9.05 2 4 0 62 209.293 3 ↓
Mid Mid (pH 6-8) 0.58 3.5 -40.53 3 4 1 63 210.301 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2R)-2-methyl-1,4-oxazepan-4-yl]ethanol (1R)-1-cyclopropyl-2-[(2R)-2-met…

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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) 1.05 3.95 -34.47 2 3 1 34 200.302 3 ↓
Hi High (pH 8-9.5) 1.05 2.03 -3.16 1 3 0 33 199.294 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2S)-2-methyl-1,4-oxazepan-4-yl]ethanol (1R)-1-cyclopropyl-2-[(2S)-2-met…

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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) 1.05 3.38 -36.42 2 3 1 34 200.302 3 ↓
Hi High (pH 8-9.5) 1.05 1.39 -3.66 1 3 0 33 199.294 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(1,4-oxazepan-4-yl)ethanol (1R)-1-cyclopropyl-2-(1,4-oxazep…

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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 2.79 -34.11 2 3 1 34 186.275 3 ↓
Hi High (pH 8-9.5) 0.68 0.78 -4.22 1 3 0 33 185.267 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(1,4-oxazepan-4-yl)ethanol (1S)-1-cyclopropyl-2-(1,4-oxazep…

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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 3.37 -34.14 2 3 1 34 186.275 3 ↓
Hi High (pH 8-9.5) 0.68 1.36 -3.59 1 3 0 33 185.267 3 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-[(2R)-2-methyl-1,4-oxazepan-4-yl]ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-[(2R)-2-…

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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) 2.34 5.89 -31.51 2 3 1 29 241.399 6 ↓
Mid Mid (pH 6-8) 2.34 7.37 -112.51 3 3 2 30 242.407 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-[(2R)-2-methyl-1,4-oxazepan-4-yl]ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-[(2R)-2-…

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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) 2.34 6.1 -37.97 2 3 1 29 241.399 6 ↓
Mid Mid (pH 6-8) 2.34 7.74 -112.27 3 3 2 30 242.407 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 1.32 4.21 -38.97 2 4 1 49 238.355 4 ↓
Mid Mid (pH 6-8) 1.32 2.19 -7.87 1 4 0 48 237.347 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 1.32 5.1 -42.84 2 4 1 49 238.355 4 ↓
Mid Mid (pH 6-8) 1.32 2.95 -7.4 1 4 0 48 237.347 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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) 1.99 7.01 -40.29 2 4 1 49 266.409 5 ↓
Mid Mid (pH 6-8) 1.99 4.35 -5.08 1 4 0 48 265.401 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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) 1.99 5.67 -39.12 2 4 1 49 266.409 5 ↓
Mid Mid (pH 6-8) 1.99 4.35 -7.19 1 4 0 48 265.401 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 1.70 5.67 -43.27 2 4 1 49 252.382 5 ↓
Mid Mid (pH 6-8) 1.70 3.66 -8.03 1 4 0 48 251.374 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 1.70 4.98 -37.96 2 4 1 49 252.382 5 ↓
Mid Mid (pH 6-8) 1.70 3.59 -5.54 1 4 0 48 251.374 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[(2R)-2-met…

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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) 2.20 6.43 -43.86 2 4 1 49 266.409 6 ↓
Mid Mid (pH 6-8) 2.20 4.42 -8.18 1 4 0 48 265.401 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[(2R)-2-met…

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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) 2.20 5.74 -38.23 2 4 1 49 266.409 6 ↓
Mid Mid (pH 6-8) 2.20 4.35 -5.56 1 4 0 48 265.401 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(isopropylamino)-3-(1,4-oxazepan-4-yl)propanenitrile (2S)-2-cyclopropyl-2-(isopropyla…

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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 5.42 -40.8 2 4 1 49 252.382 5 ↓
Mid Mid (pH 6-8) 1.63 4.05 -7.36 1 4 0 48 251.374 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-(1,4-oxazepan-4-yl)propanenitrile (2R)-2-cyclopropyl-2-(isopropyla…

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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 5.8 -40.67 2 4 1 49 252.382 5 ↓
Mid Mid (pH 6-8) 1.63 4.26 -4.2 1 4 0 48 251.374 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1,4-oxazepan-4-yl)propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 1.33 5.06 -40.6 2 4 1 49 238.355 5 ↓
Mid Mid (pH 6-8) 1.33 3.7 -7.58 1 4 0 48 237.347 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1,4-oxazepan-4-yl)propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 1.33 5.25 -40.59 2 4 1 49 238.355 5 ↓
Mid Mid (pH 6-8) 1.33 3.66 -4.53 1 4 0 48 237.347 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(1,4-oxazepan-4-yl)-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-(1,4-oxazep…

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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 5.82 -41.11 2 4 1 49 252.382 6 ↓
Mid Mid (pH 6-8) 1.84 4.46 -7.59 1 4 0 48 251.374 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-3-(1,4-oxazepan-4-yl)-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-(1,4-oxazep…

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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 6 -41.13 2 4 1 49 252.382 6 ↓
Mid Mid (pH 6-8) 1.84 4.42 -4.49 1 4 0 48 251.374 6 ↓

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) 2.28 6.39 -31.8 2 5 1 52 299.435 8 ↓
Mid Mid (pH 6-8) 2.28 4.35 -2.89 1 5 0 51 298.427 8 ↓

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) 2.28 7.9 -33.43 2 5 1 52 299.435 8 ↓
Mid Mid (pH 6-8) 2.28 6.26 -5.4 1 5 0 51 298.427 8 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanoic (2S)-2-amino-2-cyclopropyl-3-[(2…

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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) -1.57 4.94 -67.49 4 5 1 81 243.327 4 ↓
Hi High (pH 8-9.5) -1.57 3.06 -45.92 2 5 -1 79 241.311 4 ↓
Mid Mid (pH 6-8) -1.57 3.4 -32.34 3 5 0 80 242.319 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanoic (2S)-2-amino-2-cyclopropyl-3-[(2…

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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) -1.57 4.78 -74.5 4 5 1 81 243.327 4 ↓
Hi High (pH 8-9.5) -1.57 3.07 -46.7 2 5 -1 79 241.311 4 ↓
Mid Mid (pH 6-8) -1.57 4.33 -35.88 3 5 0 80 242.319 4 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanoic (2S)-2-cyclopropyl-2-(methylamin…

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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) -1.20 5.94 -62.3 3 5 1 70 257.354 5 ↓
Hi High (pH 8-9.5) -1.20 4.94 -30.55 2 5 0 66 256.346 5 ↓
Mid Mid (pH 6-8) -1.20 4.66 -30.82 2 5 0 69 256.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanoic (2S)-2-cyclopropyl-2-(methylamin…

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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) -1.20 5.84 -68.66 3 5 1 70 257.354 5 ↓
Hi High (pH 8-9.5) -1.20 4.83 -32.78 2 5 0 66 256.346 5 ↓
Mid Mid (pH 6-8) -1.20 4.45 -35.29 2 5 0 69 256.346 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) 1.40 5.78 -35.94 2 5 1 52 271.381 6 ↓
Mid Mid (pH 6-8) 1.40 4.26 -4.99 1 5 0 51 270.373 6 ↓

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) 1.40 5.53 -36.4 2 5 1 52 271.381 6 ↓
Mid Mid (pH 6-8) 1.40 3.89 -4.85 1 5 0 51 270.373 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanoic (2R)-2-cyclopropyl-2-(ethylamino…

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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) -0.82 7.03 -65.59 3 5 1 70 271.381 6 ↓
Hi High (pH 8-9.5) -0.82 6.75 -38.32 2 5 0 66 270.373 6 ↓
Mid Mid (pH 6-8) -0.82 5.34 -31.24 2 5 0 69 270.373 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(2R)-2-methyl-1,4-oxazepan-4-yl]propanoic (2S)-2-cyclopropyl-2-(ethylamino…

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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) -0.82 6.75 -59.99 3 5 1 70 271.381 6 ↓
Hi High (pH 8-9.5) -0.82 6.85 -37.46 2 5 0 66 270.373 6 ↓
Mid Mid (pH 6-8) -0.82 6.97 -29.16 2 5 0 69 270.373 6 ↓

Parameters Provided:

ring.id = 245194
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 = 245194 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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