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Analogs

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Popular Name: (2S)-N1-(cyclobutylmethyl)-2-cyclopropyl-N1-methyl-propane-1,2-diamine (2S)-N1-(cyclobutylmethyl)-2-cyc…

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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) 2.10 6.29 -112.87 4 2 2 32 198.354 5 ↓
Mid Mid (pH 6-8) 2.10 6.06 -32.84 3 2 1 30 197.346 5 ↓
Mid Mid (pH 6-8) 2.10 4.4 -35.54 3 2 1 31 197.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N1-(cyclobutylmethyl)-2-cyclopropyl-N1-methyl-propane-1,2-diamine (2R)-N1-(cyclobutylmethyl)-2-cyc…

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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) 2.10 6.3 -113.86 4 2 2 32 198.354 5 ↓
Mid Mid (pH 6-8) 2.10 6.86 -30.17 3 2 1 30 197.346 5 ↓
Mid Mid (pH 6-8) 2.10 4.47 -35.44 3 2 1 31 197.346 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-(cyclobutylmethyl)-1-cyclopropyl-N'-methyl-ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-1-cyc…

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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) 1.12 5.92 -119.25 4 2 2 32 184.327 5 ↓
Mid Mid (pH 6-8) 1.12 3.96 -36.26 3 2 1 31 183.319 5 ↓
Mid Mid (pH 6-8) 1.12 5.6 -34.18 3 2 1 30 183.319 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-(cyclobutylmethyl)-1-cyclopropyl-N'-methyl-ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-1-cyc…

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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) 1.12 6.13 -120.12 4 2 2 32 184.327 5 ↓
Mid Mid (pH 6-8) 1.12 4.09 -36.93 3 2 1 31 183.319 5 ↓
Mid Mid (pH 6-8) 1.12 5.77 -30.79 3 2 1 30 183.319 5 ↓

Analogs

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Popular Name: (1R)-N'-(cyclobutylmethyl)-1-cyclopropyl-N,N'-dimethyl-ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-1-cyc…

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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) 2.03 7.46 -113.38 3 2 2 21 198.354 6 ↓
Mid Mid (pH 6-8) 2.03 6.97 -34.67 2 2 1 16 197.346 6 ↓
Mid Mid (pH 6-8) 2.03 5.59 -31.89 2 2 1 20 197.346 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-(cyclobutylmethyl)-1-cyclopropyl-N,N'-dimethyl-ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-1-cyc…

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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) 2.03 7.73 -107.8 3 2 2 21 198.354 6 ↓
Mid Mid (pH 6-8) 2.03 6.54 -30.38 2 2 1 16 197.346 6 ↓
Mid Mid (pH 6-8) 2.03 5.8 -35.29 2 2 1 20 197.346 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-(cyclobutylmethyl)-1-cyclopropyl-N-ethyl-N'-methyl-ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-1-cyc…

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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 8.26 -112.66 3 2 2 21 212.381 7 ↓
Hi High (pH 8-9.5) 2.40 7.11 -30.87 2 2 1 16 211.373 7 ↓
Mid Mid (pH 6-8) 2.40 6.29 -30.81 2 2 1 20 211.373 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-(cyclobutylmethyl)-1-cyclopropyl-N-ethyl-N'-methyl-ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-1-cyc…

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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 8.18 -107.27 3 2 2 21 212.381 7 ↓
Hi High (pH 8-9.5) 2.40 7.05 -34.14 2 2 1 16 211.373 7 ↓
Mid Mid (pH 6-8) 2.40 6.09 -33.54 2 2 1 20 211.373 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-(cyclobutylmethyl)-1-cyclopropyl-N'-methyl-N-propyl-ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-1-cyc…

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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) 2.91 9.02 -114.57 3 2 2 21 226.408 8 ↓
Hi High (pH 8-9.5) 2.91 8.63 -35.4 2 2 1 16 225.4 8 ↓
Mid Mid (pH 6-8) 2.91 7.16 -30.73 2 2 1 20 225.4 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-(cyclobutylmethyl)-1-cyclopropyl-N'-methyl-N-propyl-ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-1-cyc…

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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) 2.91 9.33 -110.31 3 2 2 21 226.408 8 ↓
Hi High (pH 8-9.5) 2.91 8.23 -30.99 2 2 1 16 225.4 8 ↓
Mid Mid (pH 6-8) 2.91 7.39 -34.44 2 2 1 20 225.4 8 ↓

Analogs

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Popular Name: (2S)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(methylamino)propanenitrile (2S)-3-[cyclobutylmethyl(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) 1.88 7.12 -38.42 2 3 1 40 222.356 6 ↓
Hi High (pH 8-9.5) 1.88 5.03 -6.63 1 3 0 39 221.348 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(methylamino)propanenitrile (2R)-3-[cyclobutylmethyl(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) 1.88 7.07 -36.77 2 3 1 40 222.356 6 ↓
Hi High (pH 8-9.5) 1.88 4.84 -5.44 1 3 0 39 221.348 6 ↓

Analogs

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Popular Name: (2R)-2-amino-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-propanenitrile (2R)-2-amino-3-[cyclobutylmethyl…

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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) 1.51 5.74 -42.17 3 3 1 54 208.329 5 ↓
Mid Mid (pH 6-8) 1.51 3.79 -4.68 2 3 0 53 207.321 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-propanenitrile (2S)-2-amino-3-[cyclobutylmethyl…

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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) 1.51 6.32 -37.92 3 3 1 54 208.329 5 ↓
Mid Mid (pH 6-8) 1.51 4.38 -6.34 2 3 0 53 207.321 5 ↓

Analogs

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Popular Name: (1R)-2-[cyclobutylmethyl(methyl)amino]-1-cyclopropyl-ethanol (1R)-2-[cyclobutylmethyl(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) 1.61 5.18 -34.26 2 2 1 25 184.303 5 ↓

Analogs

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Popular Name: (1S)-2-[cyclobutylmethyl(methyl)amino]-1-cyclopropyl-ethanol (1S)-2-[cyclobutylmethyl(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) 1.61 5.43 -34.28 2 2 1 25 184.303 5 ↓

Analogs

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Popular Name: (2S)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(isopropylamino)propanenitrile (2S)-3-[cyclobutylmethyl(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) 2.56 7.49 -38.4 2 3 1 40 250.41 7 ↓
Hi High (pH 8-9.5) 2.56 5.7 -3.83 1 3 0 39 249.402 7 ↓

Analogs

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Popular Name: (2R)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(isopropylamino)propanenitrile (2R)-3-[cyclobutylmethyl(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) 2.56 7.2 -38.62 2 3 1 40 250.41 7 ↓
Hi High (pH 8-9.5) 2.56 7.48 -2.76 1 3 0 39 249.402 7 ↓

Analogs

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Popular Name: (2S)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(ethylamino)propanenitrile (2S)-3-[cyclobutylmethyl(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) 2.26 7.94 -38.38 2 3 1 40 236.383 7 ↓
Hi High (pH 8-9.5) 2.26 5.86 -6.07 1 3 0 39 235.375 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(ethylamino)propanenitrile (2R)-3-[cyclobutylmethyl(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) 2.26 7.98 -41.61 2 3 1 40 236.383 7 ↓
Hi High (pH 8-9.5) 2.26 7.09 -3.12 1 3 0 39 235.375 7 ↓

Analogs

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Popular Name: (2S)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(propylamino)propanenitrile (2S)-3-[cyclobutylmethyl(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) 2.76 8.71 -38.9 2 3 1 40 250.41 8 ↓
Hi High (pH 8-9.5) 2.76 6.62 -6.08 1 3 0 39 249.402 8 ↓

Analogs

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Popular Name: (2R)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(propylamino)propanenitrile (2R)-3-[cyclobutylmethyl(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) 2.76 8.74 -42.1 2 3 1 40 250.41 8 ↓
Hi High (pH 8-9.5) 2.76 7.85 -3.09 1 3 0 39 249.402 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) 2.84 8.3 -32.94 2 4 1 43 283.436 10 ↓
Hi High (pH 8-9.5) 2.84 7.94 -3.37 1 4 0 42 282.428 10 ↓

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) 2.84 9.61 -35.07 2 4 1 43 283.436 10 ↓
Hi High (pH 8-9.5) 2.84 7.62 -3.99 1 4 0 42 282.428 10 ↓

Analogs

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Popular Name: (2R)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(methylamino)propanoic (2R)-3-[cyclobutylmethyl(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) -0.64 8.23 -74.91 3 4 1 61 241.355 7 ↓
Hi High (pH 8-9.5) -0.64 6.38 -29.58 2 4 0 60 240.347 7 ↓
Mid Mid (pH 6-8) -0.64 7.74 -41.36 2 4 0 57 240.347 7 ↓

Analogs

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Popular Name: (2S)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(methylamino)propanoic (2S)-3-[cyclobutylmethyl(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) -0.64 7.85 -67.85 3 4 1 61 241.355 7 ↓
Hi High (pH 8-9.5) -0.64 6.09 -33.44 2 4 0 60 240.347 7 ↓
Mid Mid (pH 6-8) -0.64 7.8 -33.46 2 4 0 57 240.347 7 ↓

Analogs

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Popular Name: (2R)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(ethylamino)propanoic (2R)-3-[cyclobutylmethyl(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) -0.26 8.92 -67.24 3 4 1 61 255.382 8 ↓
Hi High (pH 8-9.5) -0.26 6.6 -33.38 2 4 0 60 254.374 8 ↓
Hi High (pH 8-9.5) -0.26 7.97 -35.72 2 4 0 57 254.374 8 ↓

Analogs

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Popular Name: (2S)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(ethylamino)propanoic (2S)-3-[cyclobutylmethyl(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) -0.26 8.56 -63.93 3 4 1 61 255.382 8 ↓
Hi High (pH 8-9.5) -0.26 6.76 -29.9 2 4 0 60 254.374 8 ↓
Hi High (pH 8-9.5) -0.26 8.56 -35 2 4 0 57 254.374 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) 1.96 7.1 -37.04 2 4 1 43 255.382 8 ↓
Hi High (pH 8-9.5) 1.96 5.17 -3.77 1 4 0 42 254.374 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) 1.96 8.35 -33.14 2 4 1 43 255.382 8 ↓
Hi High (pH 8-9.5) 1.96 6.17 -3.53 1 4 0 42 254.374 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) 2.34 7.29 -31.97 2 4 1 43 269.409 9 ↓
Hi High (pH 8-9.5) 2.34 7.18 -3.45 1 4 0 42 268.401 9 ↓

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) 2.34 8.73 -33.84 2 4 1 43 269.409 9 ↓
Hi High (pH 8-9.5) 2.34 6.85 -4 1 4 0 42 268.401 9 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.01 8.83 -32.7 2 4 1 43 297.463 10 ↓
Hi High (pH 8-9.5) 3.01 7.8 -3.68 1 4 0 42 296.455 10 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.01 10.11 -31.82 2 4 1 43 297.463 10 ↓
Hi High (pH 8-9.5) 3.01 8.33 -3.63 1 4 0 42 296.455 10 ↓

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) 1.59 6.73 -33.38 3 4 1 57 241.355 7 ↓
Hi High (pH 8-9.5) 1.59 3.83 -3.72 2 4 0 56 240.347 7 ↓

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) 1.59 5.96 -35.92 3 4 1 57 241.355 7 ↓
Hi High (pH 8-9.5) 1.59 4.16 -4.4 2 4 0 56 240.347 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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 7.79 -33.33 3 4 1 57 255.382 8 ↓
Hi High (pH 8-9.5) 1.96 5.19 -3.47 2 4 0 56 254.374 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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 6.94 -35.82 3 4 1 57 255.382 8 ↓
Hi High (pH 8-9.5) 1.96 5.76 -3.43 2 4 0 56 254.374 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.22 8.98 -31.97 2 4 1 43 297.463 11 ↓
Hi High (pH 8-9.5) 3.22 8.05 -4.4 1 4 0 42 296.455 11 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.22 10.42 -33.91 2 4 1 43 297.463 11 ↓
Hi High (pH 8-9.5) 3.22 8.4 -3.15 1 4 0 42 296.455 11 ↓

Analogs

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Popular Name: (2R)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(ethylamino)propanamide (2R)-3-[cyclobutylmethyl(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) 1.21 5.21 -39.41 4 4 1 60 254.398 8 ↓

Analogs

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Popular Name: (2S)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(ethylamino)propanamide (2S)-3-[cyclobutylmethyl(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) 1.21 5.52 -36.67 4 4 1 60 254.398 8 ↓

Analogs

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Popular Name: (2R)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(propylamino)propanoic (2R)-3-[cyclobutylmethyl(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) 0.24 9.67 -68.06 3 4 1 61 269.409 9 ↓
Hi High (pH 8-9.5) 0.24 8.74 -35.85 2 4 0 57 268.401 9 ↓
Hi High (pH 8-9.5) 0.24 7.37 -32.65 2 4 0 60 268.401 9 ↓

Analogs

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Popular Name: (2S)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(propylamino)propanoic (2S)-3-[cyclobutylmethyl(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) 0.24 9.33 -63.99 3 4 1 61 269.409 9 ↓
Hi High (pH 8-9.5) 0.24 7.52 -29.22 2 4 0 60 268.401 9 ↓
Hi High (pH 8-9.5) 0.24 9.31 -35.14 2 4 0 57 268.401 9 ↓

Analogs

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Popular Name: (2R)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(isopropylamino)propanoic (2R)-3-[cyclobutylmethyl(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) 0.04 8.99 -72.07 3 4 1 61 269.409 8 ↓
Hi High (pH 8-9.5) 0.04 8.69 -29.27 2 4 0 57 268.401 8 ↓
Hi High (pH 8-9.5) 0.04 6.89 -27.96 2 4 0 60 268.401 8 ↓

Analogs

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Popular Name: (2S)-3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(isopropylamino)propanoic (2S)-3-[cyclobutylmethyl(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) 0.04 9.07 -62.75 3 4 1 61 269.409 8 ↓
Hi High (pH 8-9.5) 0.04 9.22 -33.19 2 4 0 57 268.401 8 ↓
Hi High (pH 8-9.5) 0.04 6.97 -28.64 2 4 0 60 268.401 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) 2.63 9.06 -28.4 2 4 1 43 283.436 9 ↓
Hi High (pH 8-9.5) 2.63 7.05 -4.17 1 4 0 42 282.428 9 ↓

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) 2.63 8.28 -33.43 2 4 1 43 283.436 9 ↓
Hi High (pH 8-9.5) 2.63 6.91 -3.55 1 4 0 42 282.428 9 ↓

Analogs

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Popular Name: ethyl ethyl

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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 8.11 -36.67 2 4 1 43 269.409 9 ↓
Hi High (pH 8-9.5) 2.34 6.04 -3.72 1 4 0 42 268.401 9 ↓

Analogs

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Popular Name: ethyl ethyl

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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 8.78 -33.2 2 4 1 43 269.409 9 ↓
Hi High (pH 8-9.5) 2.34 6.89 -3.54 1 4 0 42 268.401 9 ↓

Parameters Provided:

ring.id = 219610
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 = 219610 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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