UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-2-(azepan-1-yl)-1-cyclopropyl-ethanamine (1R)-2-(azepan-1-yl)-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) 1.49 5.84 -118.22 4 2 2 32 184.327 3 ↓
Hi High (pH 8-9.5) 1.49 4.25 -37.36 3 2 1 31 183.319 3 ↓
Mid Mid (pH 6-8) 1.49 5.46 -28.97 3 2 1 30 183.319 3 ↓

Analogs

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Popular Name: (1S)-2-(azepan-1-yl)-1-cyclopropyl-ethanamine (1S)-2-(azepan-1-yl)-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) 1.49 5.96 -116.01 4 2 2 32 184.327 3 ↓
Hi High (pH 8-9.5) 1.49 4.19 -37.16 3 2 1 31 183.319 3 ↓
Mid Mid (pH 6-8) 1.49 5.66 -32.14 3 2 1 30 183.319 3 ↓

Analogs

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Popular Name: (1R)-2-(azepan-1-yl)-1-cyclopropyl-N-methyl-ethanamine (1R)-2-(azepan-1-yl)-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) 2.40 6.94 -106.99 3 2 2 21 198.354 4 ↓
Mid Mid (pH 6-8) 2.40 6.1 -29.14 2 2 1 16 197.346 4 ↓
Mid Mid (pH 6-8) 2.40 5.66 -33.31 2 2 1 20 197.346 4 ↓

Analogs

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Popular Name: (1S)-2-(azepan-1-yl)-1-cyclopropyl-N-methyl-ethanamine (1S)-2-(azepan-1-yl)-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) 2.40 7.32 -109.36 3 2 2 21 198.354 4 ↓
Mid Mid (pH 6-8) 2.40 7.56 -32.89 2 2 1 20 197.346 4 ↓
Mid Mid (pH 6-8) 2.40 6.38 -28.59 2 2 1 16 197.346 4 ↓

Analogs

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Popular Name: (1R)-2-(azepan-1-yl)-1-cyclopropyl-N-ethyl-ethanamine (1R)-2-(azepan-1-yl)-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) 2.77 8.09 -112.06 3 2 2 21 212.381 5 ↓
Hi High (pH 8-9.5) 2.77 6.95 -29.51 2 2 1 16 211.373 5 ↓
Mid Mid (pH 6-8) 2.77 6.52 -31.99 2 2 1 20 211.373 5 ↓

Analogs

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Popular Name: (1S)-2-(azepan-1-yl)-1-cyclopropyl-N-ethyl-ethanamine (1S)-2-(azepan-1-yl)-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) 2.77 8.39 -108.23 3 2 2 21 212.381 5 ↓
Hi High (pH 8-9.5) 2.77 7.28 -29.49 2 2 1 16 211.373 5 ↓
Mid Mid (pH 6-8) 2.77 6.78 -35 2 2 1 20 211.373 5 ↓

Analogs

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Popular Name: N-[(1R)-2-(azepan-1-yl)-1-cyclopropyl-ethyl]propan-1-amine N-[(1R)-2-(azepan-1-yl)-1-cyclop…

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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) 3.28 8.85 -114.15 3 2 2 21 226.408 6 ↓
Hi High (pH 8-9.5) 3.28 7.7 -29.81 2 2 1 16 225.4 6 ↓
Mid Mid (pH 6-8) 3.28 7.28 -32.59 2 2 1 20 225.4 6 ↓

Analogs

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Popular Name: N-[(1S)-2-(azepan-1-yl)-1-cyclopropyl-ethyl]propan-1-amine N-[(1S)-2-(azepan-1-yl)-1-cyclop…

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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) 3.28 8.9 -110.38 3 2 2 21 226.408 6 ↓
Hi High (pH 8-9.5) 3.28 8.06 -29.13 2 2 1 16 225.4 6 ↓
Mid Mid (pH 6-8) 3.28 9.13 -31.89 2 2 1 20 225.4 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(4R)-4-methylazepan-1-yl]ethanamine (1R)-1-cyclopropyl-2-[(4R)-4-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) 1.50 6.4 -120.36 4 2 2 32 198.354 3 ↓
Mid Mid (pH 6-8) 1.50 6.06 -33.05 3 2 1 30 197.346 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(4S)-4-methylazepan-1-yl]ethanamine (1R)-1-cyclopropyl-2-[(4S)-4-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) 1.50 6.35 -117.94 4 2 2 32 198.354 3 ↓
Mid Mid (pH 6-8) 1.50 6.02 -32.64 3 2 1 30 197.346 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(4R)-4-methylazepan-1-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) 2.40 7.96 -113.3 3 2 2 21 212.381 4 ↓
Hi High (pH 8-9.5) 2.40 6.37 -33.35 2 2 1 20 211.373 4 ↓
Mid Mid (pH 6-8) 2.40 6.82 -29.89 2 2 1 16 211.373 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(4S)-4-methylazepan-1-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) 2.40 7.72 -106.67 3 2 2 21 212.381 4 ↓
Hi High (pH 8-9.5) 2.40 6.21 -32.99 2 2 1 20 211.373 4 ↓
Mid Mid (pH 6-8) 2.40 6.71 -29.68 2 2 1 16 211.373 4 ↓

Analogs

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

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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) 2.78 8.67 -111.03 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 2.78 7.52 -29.59 2 2 1 16 225.4 5 ↓
Hi High (pH 8-9.5) 2.78 7.06 -31.61 2 2 1 20 225.4 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-[(4S)-4-methylazepan-1-yl]ethanamine (1S)-1-cyclopropyl-N-ethyl-2-[(4…

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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) 2.78 8.73 -110.34 3 2 2 21 226.408 5 ↓
Hi High (pH 8-9.5) 2.78 8.98 -31.54 2 2 1 20 225.4 5 ↓
Hi High (pH 8-9.5) 2.78 7.89 -29.59 2 2 1 16 225.4 5 ↓

Analogs

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Popular Name: (2S)-3-(azepan-1-yl)-2-cyclopropyl-2-(methylamino)propanenitrile (2S)-3-(azepan-1-yl)-2-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) 2.25 6.46 -39.6 2 3 1 40 222.356 4 ↓
Hi High (pH 8-9.5) 2.25 4.55 -3.43 1 3 0 39 221.348 4 ↓

Analogs

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Popular Name: (2R)-3-(azepan-1-yl)-2-cyclopropyl-2-(methylamino)propanenitrile (2R)-3-(azepan-1-yl)-2-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) 2.25 6.64 -39.77 2 3 1 40 222.356 4 ↓
Hi High (pH 8-9.5) 2.25 5.03 -5.42 1 3 0 39 221.348 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(azepan-1-yl)-2-cyclopropyl-propanenitrile (2R)-2-amino-3-(azepan-1-yl)-2-c…

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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 5.07 -38.16 3 3 1 54 208.329 3 ↓
Hi High (pH 8-9.5) 1.88 3.7 -6.64 2 3 0 53 207.321 3 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(azepan-1-yl)-2-cyclopropyl-propanenitrile (2S)-2-amino-3-(azepan-1-yl)-2-c…

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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 5.2 -39.64 3 3 1 54 208.329 3 ↓
Hi High (pH 8-9.5) 1.88 4.32 -6.81 2 3 0 53 207.321 3 ↓

Analogs

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

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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 5.64 -41.22 3 3 1 54 222.356 3 ↓
Hi High (pH 8-9.5) 1.88 3.78 -5.77 2 3 0 53 221.348 3 ↓

Analogs

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

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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 5.7 -40.81 3 3 1 54 222.356 3 ↓
Hi High (pH 8-9.5) 1.88 4.39 -7.11 2 3 0 53 221.348 3 ↓

Analogs

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Popular Name: (1R)-2-(azepan-1-yl)-1-cyclopropyl-ethanol (1R)-2-(azepan-1-yl)-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) 1.98 5.09 -32.56 2 2 1 25 184.303 3 ↓

Analogs

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Popular Name: (1S)-2-(azepan-1-yl)-1-cyclopropyl-ethanol (1S)-2-(azepan-1-yl)-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) 1.98 5.26 -32.46 2 2 1 25 184.303 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(4R)-4-methylazepan-1-yl]ethanol (1R)-1-cyclopropyl-2-[(4R)-4-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) 1.99 5.65 -33.16 2 2 1 25 198.33 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(4S)-4-methylazepan-1-yl]ethanol (1R)-1-cyclopropyl-2-[(4S)-4-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) 1.99 5.61 -32.96 2 2 1 25 198.33 3 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(azepan-1-yl)-2-cyclopropyl-propanamide (2S)-2-amino-3-(azepan-1-yl)-2-c…

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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) 0.83 2.17 -39.56 5 4 1 74 226.344 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(azepan-1-yl)-2-cyclopropyl-propanamide (2R)-2-amino-3-(azepan-1-yl)-2-c…

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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) 0.83 2.54 -31.2 5 4 1 74 226.344 4 ↓

Analogs

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Popular Name: (2S)-2-amino-3-(azepan-1-yl)-2-cyclopropyl-propanoic (2S)-2-amino-3-(azepan-1-yl)-2-c…

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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) -0.64 6.21 -73 4 4 1 72 227.328 4 ↓
Mid Mid (pH 6-8) -0.64 6.6 -34.95 3 4 0 71 226.32 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-(azepan-1-yl)-2-cyclopropyl-propanoic (2R)-2-amino-3-(azepan-1-yl)-2-c…

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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) -0.64 6.4 -68.73 4 4 1 72 227.328 4 ↓
Mid Mid (pH 6-8) -0.64 6.22 -36.75 3 4 0 71 226.32 4 ↓

Analogs

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

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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) 3.28 9.44 -113.03 3 2 2 21 240.435 6 ↓
Hi High (pH 8-9.5) 3.28 7.82 -32.31 2 2 1 20 239.427 6 ↓
Hi High (pH 8-9.5) 3.28 8.28 -29.93 2 2 1 16 239.427 6 ↓

Analogs

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

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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) 3.28 9.48 -112.34 3 2 2 21 240.435 6 ↓
Hi High (pH 8-9.5) 3.28 8.64 -29.88 2 2 1 16 239.427 6 ↓
Hi High (pH 8-9.5) 3.28 9.7 -32.13 2 2 1 20 239.427 6 ↓

Analogs

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Popular Name: (2S)-3-(azepan-1-yl)-2-cyclopropyl-2-(isopropylamino)propanenitrile (2S)-3-(azepan-1-yl)-2-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) 2.93 7.46 -39.83 2 3 1 40 250.41 5 ↓
Hi High (pH 8-9.5) 2.93 5.91 -4.11 1 3 0 39 249.402 5 ↓

Analogs

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Popular Name: (2R)-3-(azepan-1-yl)-2-cyclopropyl-2-(isopropylamino)propanenitrile (2R)-3-(azepan-1-yl)-2-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) 2.93 7.83 -40.34 2 3 1 40 250.41 5 ↓
Hi High (pH 8-9.5) 2.93 6.65 -2.71 1 3 0 39 249.402 5 ↓

Analogs

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Popular Name: (2S)-3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile (2S)-3-(azepan-1-yl)-2-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) 2.63 7.28 -39.75 2 3 1 40 236.383 5 ↓
Hi High (pH 8-9.5) 2.63 5.33 -5.48 1 3 0 39 235.375 5 ↓

Analogs

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Popular Name: (2R)-3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanenitrile (2R)-3-(azepan-1-yl)-2-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) 2.63 7.46 -39.85 2 3 1 40 236.383 5 ↓
Hi High (pH 8-9.5) 2.63 6.18 -3.04 1 3 0 39 235.375 5 ↓

Analogs

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Popular Name: (2S)-3-(azepan-1-yl)-2-cyclopropyl-2-(propylamino)propanenitrile (2S)-3-(azepan-1-yl)-2-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) 3.13 8.04 -40.31 2 3 1 40 250.41 6 ↓
Hi High (pH 8-9.5) 3.13 6.08 -5.55 1 3 0 39 249.402 6 ↓

Analogs

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Popular Name: (2R)-3-(azepan-1-yl)-2-cyclopropyl-2-(propylamino)propanenitrile (2R)-3-(azepan-1-yl)-2-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) 3.13 8.22 -40.36 2 3 1 40 250.41 6 ↓
Hi High (pH 8-9.5) 3.13 6.94 -3.05 1 3 0 39 249.402 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(4R)-4-methylazepan-1-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) 2.26 6.26 -38.99 2 3 1 40 236.383 4 ↓
Hi High (pH 8-9.5) 2.26 4.79 -4.54 1 3 0 39 235.375 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(4S)-4-methylazepan-1-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) 2.26 5.9 -38.54 2 3 1 40 236.383 4 ↓
Hi High (pH 8-9.5) 2.26 4.18 -4.94 1 3 0 39 235.375 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(4R)-4-methylazepan-1-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) 2.93 7.98 -41.25 2 3 1 40 264.437 5 ↓
Hi High (pH 8-9.5) 2.93 6.73 -3.31 1 3 0 39 263.429 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(isopropylamino)-3-[(4S)-4-methylazepan-1-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) 2.93 8.43 -38.53 2 3 1 40 264.437 5 ↓
Hi High (pH 8-9.5) 2.93 6.83 -6.77 1 3 0 39 263.429 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(4S)-4-methylazepan-1-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) 2.64 7.77 -38.37 2 3 1 40 250.41 5 ↓
Hi High (pH 8-9.5) 2.64 6.45 -6.84 1 3 0 39 249.402 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(4S)-4-methylazepan-1-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) 2.64 8.02 -39.64 2 3 1 40 250.41 5 ↓
Hi High (pH 8-9.5) 2.64 7.41 -2.96 1 3 0 39 249.402 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-[(4S)-4-methylazepan-1-yl]-2-(propylamino)propanenitrile (2S)-2-cyclopropyl-3-[(4S)-4-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) 3.14 8.54 -38.99 2 3 1 40 264.437 6 ↓
Hi High (pH 8-9.5) 3.14 7.24 -6.94 1 3 0 39 263.429 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-[(4S)-4-methylazepan-1-yl]-2-(propylamino)propanenitrile (2R)-2-cyclopropyl-3-[(4S)-4-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) 3.14 8.78 -40.12 2 3 1 40 264.437 6 ↓
Hi High (pH 8-9.5) 3.14 8.17 -2.95 1 3 0 39 263.429 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) 3.21 8.81 -33.79 2 4 1 43 283.436 8 ↓
Hi High (pH 8-9.5) 3.21 8.48 -2.95 1 4 0 42 282.428 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) 3.21 9.36 -32.91 2 4 1 43 283.436 8 ↓
Hi High (pH 8-9.5) 3.21 7.74 -4.34 1 4 0 42 282.428 8 ↓

Analogs

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Popular Name: (2R)-3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoic (2R)-3-(azepan-1-yl)-2-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) 0.11 8.37 -63.59 3 4 1 61 255.382 6 ↓
Hi High (pH 8-9.5) 0.11 8.13 -37.96 2 4 0 57 254.374 6 ↓
Hi High (pH 8-9.5) 0.11 6.93 -30.03 2 4 0 60 254.374 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoic (2S)-3-(azepan-1-yl)-2-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) 0.11 8.88 -70.48 3 4 1 61 255.382 6 ↓
Hi High (pH 8-9.5) 0.11 7.34 -28.2 2 4 0 60 254.374 6 ↓
Hi High (pH 8-9.5) 0.11 7.77 -32.25 2 4 0 57 254.374 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) 1.96 6.53 -31.56 3 4 1 57 241.355 5 ↓
Hi High (pH 8-9.5) 1.96 4.36 -3.7 2 4 0 56 240.347 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) 1.96 5.99 -35.18 3 4 1 57 241.355 5 ↓
Hi High (pH 8-9.5) 1.96 5.08 -3.63 2 4 0 56 240.347 5 ↓

Parameters Provided:

ring.id = 243606
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 = 243606 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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