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Analogs

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Popular Name: 4-[2-[cyclobutylmethyl(methyl)amino]ethyl]aniline 4-[2-[cyclobutylmethyl(methyl)am…

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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) 2.27 7.84 -35.88 3 2 1 30 219.352 5 ↓

Analogs

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Popular Name: (1R)-1-(3-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]ethanol (1R)-1-(3-aminophenyl)-2-[cyclob…

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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) 1.25 4.69 -36.73 4 3 1 51 235.351 5 ↓

Analogs

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Popular Name: (1S)-1-(3-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]ethanol (1S)-1-(3-aminophenyl)-2-[cyclob…

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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) 1.25 4.65 -36.66 4 3 1 51 235.351 5 ↓

Analogs

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Popular Name: (1R)-1-(2-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]ethanol (1R)-1-(2-aminophenyl)-2-[cyclob…

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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 4.81 -37.41 4 3 1 51 235.351 5 ↓

Analogs

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Popular Name: (1S)-1-(2-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]ethanol (1S)-1-(2-aminophenyl)-2-[cyclob…

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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 4.91 -37.45 4 3 1 51 235.351 5 ↓

Analogs

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Popular Name: (1R)-1-(4-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]ethanol (1R)-1-(4-aminophenyl)-2-[cyclob…

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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) 1.27 4.7 -36.3 4 3 1 51 235.351 5 ↓

Analogs

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Popular Name: (1S)-1-(4-aminophenyl)-2-[cyclobutylmethyl(methyl)amino]ethanol (1S)-1-(4-aminophenyl)-2-[cyclob…

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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) 1.27 4.75 -36.33 4 3 1 51 235.351 5 ↓

Analogs

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Popular Name: 2-[2-[cyclobutylmethyl(methyl)amino]ethyl]aniline 2-[2-[cyclobutylmethyl(methyl)am…

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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) 2.62 7.93 -37.45 3 2 1 30 219.352 5 ↓

Analogs

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Popular Name: (2R)-N'-(cyclobutylmethyl)-N'-methyl-2-phenyl-propane-1,3-diamine (2R)-N'-(cyclobutylmethyl)-N'-me…

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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 5.52 -42.86 3 2 1 31 233.379 6 ↓
Mid Mid (pH 6-8) 2.26 7.25 -33.27 3 2 1 30 233.379 6 ↓
Mid Mid (pH 6-8) 2.26 7.63 -109.88 4 2 2 32 234.387 6 ↓

Analogs

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Popular Name: (2S)-N'-(cyclobutylmethyl)-N'-methyl-2-phenyl-propane-1,3-diamine (2S)-N'-(cyclobutylmethyl)-N'-me…

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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 5.69 -47.62 3 2 1 31 233.379 6 ↓
Mid Mid (pH 6-8) 2.26 7.77 -119.1 4 2 2 32 234.387 6 ↓
Mid Mid (pH 6-8) 2.26 7.41 -33.29 3 2 1 30 233.379 6 ↓

Analogs

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Popular Name: (1R)-1-[4-(aminomethyl)phenyl]-2-[cyclobutylmethyl(methyl)amino]ethanol (1R)-1-[4-(aminomethyl)phenyl]-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) 1.38 4.86 -89.39 5 3 2 52 250.386 6 ↓
Hi High (pH 8-9.5) 1.38 4.46 -37.52 4 3 1 51 249.378 6 ↓

Analogs

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Popular Name: (1S)-1-[4-(aminomethyl)phenyl]-2-[cyclobutylmethyl(methyl)amino]ethanol (1S)-1-[4-(aminomethyl)phenyl]-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) 1.38 4.92 -91.46 5 3 2 52 250.386 6 ↓
Hi High (pH 8-9.5) 1.38 4.52 -37.27 4 3 1 51 249.378 6 ↓

Analogs

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Popular Name: (2R)-N2-(cyclobutylmethyl)-3-(2-methoxyphenyl)-N2,2-dimethyl-propane-1,2-diamine (2R)-N2-(cyclobutylmethyl)-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) 2.44 7.46 -104.33 4 3 2 41 278.44 7 ↓
Hi High (pH 8-9.5) 2.44 4.82 -2.67 2 3 0 38 276.424 7 ↓
Mid Mid (pH 6-8) 2.44 7.03 -30.28 3 3 1 40 277.432 7 ↓

Analogs

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Popular Name: (2S)-N2-(cyclobutylmethyl)-3-(2-methoxyphenyl)-N2,2-dimethyl-propane-1,2-diamine (2S)-N2-(cyclobutylmethyl)-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) 2.44 7.42 -120.87 4 3 2 41 278.44 7 ↓
Hi High (pH 8-9.5) 2.44 4.81 -2.57 2 3 0 38 276.424 7 ↓
Mid Mid (pH 6-8) 2.44 6.98 -29.28 3 3 1 40 277.432 7 ↓

Analogs

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Popular Name: (2S,3S)-N2-(cyclobutylmethyl)-N2-methyl-3-phenyl-butane-1,2-diamine (2S,3S)-N2-(cyclobutylmethyl)-N2…

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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 7.66 -127.4 4 2 2 32 248.414 6 ↓
Hi High (pH 8-9.5) 2.78 5.52 -1.17 2 2 0 29 246.398 6 ↓
Mid Mid (pH 6-8) 2.78 8.07 -28.78 3 2 1 30 247.406 6 ↓

Analogs

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Popular Name: (2S,3R)-N2-(cyclobutylmethyl)-N2-methyl-3-phenyl-butane-1,2-diamine (2S,3R)-N2-(cyclobutylmethyl)-N2…

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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 8.02 -123.99 4 2 2 32 248.414 6 ↓
Hi High (pH 8-9.5) 2.78 6.24 -0.84 2 2 0 29 246.398 6 ↓
Mid Mid (pH 6-8) 2.78 8.14 -32.2 3 2 1 30 247.406 6 ↓

Analogs

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Popular Name: (2R,3S)-N2-(cyclobutylmethyl)-N2-methyl-3-phenyl-butane-1,2-diamine (2R,3S)-N2-(cyclobutylmethyl)-N2…

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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 8.24 -124.99 4 2 2 32 248.414 6 ↓
Hi High (pH 8-9.5) 2.78 6.4 -1.22 2 2 0 29 246.398 6 ↓
Mid Mid (pH 6-8) 2.78 8 -32.79 3 2 1 30 247.406 6 ↓

Analogs

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Popular Name: (2R,3R)-N2-(cyclobutylmethyl)-N2-methyl-3-phenyl-butane-1,2-diamine (2R,3R)-N2-(cyclobutylmethyl)-N2…

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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 8.74 -122.43 4 2 2 32 248.414 6 ↓
Hi High (pH 8-9.5) 2.78 6.3 -1.72 2 2 0 29 246.398 6 ↓
Mid Mid (pH 6-8) 2.78 8.48 -35.05 3 2 1 30 247.406 6 ↓

Analogs

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Popular Name: (2S)-N2-(cyclobutylmethyl)-N2-methyl-3-phenyl-propane-1,2-diamine (2S)-N2-(cyclobutylmethyl)-N2-me…

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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 7.27 -124.79 4 2 2 32 234.387 6 ↓
Hi High (pH 8-9.5) 1.98 5.69 -1.87 2 2 0 29 232.371 6 ↓
Mid Mid (pH 6-8) 1.98 5.93 -46.35 3 2 1 31 233.379 6 ↓

Analogs

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Popular Name: (2R)-N2-(cyclobutylmethyl)-N2-methyl-3-phenyl-propane-1,2-diamine (2R)-N2-(cyclobutylmethyl)-N2-me…

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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 7.13 -125.66 4 2 2 32 234.387 6 ↓
Hi High (pH 8-9.5) 1.98 5.95 -1.69 2 2 0 29 232.371 6 ↓
Mid Mid (pH 6-8) 1.98 7.82 -29.6 3 2 1 30 233.379 6 ↓

Analogs

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Popular Name: (1S,2R)-N2-(cyclobutylmethyl)-1-(4-ethylphenyl)-N2-methyl-propane-1,2-diamine (1S,2R)-N2-(cyclobutylmethyl)-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) 1.75 8.54 -31.82 3 2 1 30 261.433 6 ↓
Hi High (pH 8-9.5) 1.75 6.76 -1.35 2 2 0 29 260.425 6 ↓
Hi High (pH 8-9.5) 1.75 7.17 -39.59 3 2 1 31 261.433 6 ↓

Analogs

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Popular Name: (1R,2R)-N2-(cyclobutylmethyl)-1-(4-ethylphenyl)-N2-methyl-propane-1,2-diamine (1R,2R)-N2-(cyclobutylmethyl)-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) 1.75 8.71 -31.55 3 2 1 30 261.433 6 ↓
Hi High (pH 8-9.5) 1.75 6.47 -1.23 2 2 0 29 260.425 6 ↓
Hi High (pH 8-9.5) 1.75 7.08 -40.55 3 2 1 31 261.433 6 ↓

Analogs

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Popular Name: (1S,2S)-N2-(cyclobutylmethyl)-1-(4-ethylphenyl)-N2-methyl-propane-1,2-diamine (1S,2S)-N2-(cyclobutylmethyl)-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) 1.75 8.57 -32.52 3 2 1 30 261.433 6 ↓
Hi High (pH 8-9.5) 1.75 7.16 -39.95 3 2 1 31 261.433 6 ↓
Hi High (pH 8-9.5) 1.75 6.77 -1.17 2 2 0 29 260.425 6 ↓

Analogs

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Popular Name: (1R,2S)-N2-(cyclobutylmethyl)-1-(4-ethylphenyl)-N2-methyl-propane-1,2-diamine (1R,2S)-N2-(cyclobutylmethyl)-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) 1.75 8.62 -30.61 3 2 1 30 261.433 6 ↓
Hi High (pH 8-9.5) 1.75 6.43 -1.45 2 2 0 29 260.425 6 ↓
Hi High (pH 8-9.5) 1.75 7.1 -39.42 3 2 1 31 261.433 6 ↓

Analogs

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

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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) 3.20 8.92 -36.39 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.20 9.99 -120.67 3 2 2 21 248.414 6 ↓

Analogs

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

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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) 3.20 8.72 -33.06 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.20 9.84 -121.24 3 2 2 21 248.414 6 ↓

Analogs

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Popular Name: (1R)-N'-(cyclobutylmethyl)-1-(2,4-dimethoxyphenyl)-N,N'-dimethyl-ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-1-(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) 2.79 7.06 -32.9 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.79 8.35 -110.18 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: (1S)-N'-(cyclobutylmethyl)-1-(2,4-dimethoxyphenyl)-N,N'-dimethyl-ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-1-(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) 2.79 6.87 -30.27 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.79 7.83 -119.7 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: (1R,2S)-N2-(cyclobutylmethyl)-N1,N2-dimethyl-1-phenyl-propane-1,2-diamine (1R,2S)-N2-(cyclobutylmethyl)-N1…

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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) 3.08 7.23 -31.97 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.08 9.62 -114.91 3 2 2 21 248.414 6 ↓

Analogs

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Popular Name: (1R,2R)-N2-(cyclobutylmethyl)-N1,N2-dimethyl-1-phenyl-propane-1,2-diamine (1R,2R)-N2-(cyclobutylmethyl)-N1…

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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) 3.08 8.42 -30.17 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.08 9.32 -108.82 3 2 2 21 248.414 6 ↓

Analogs

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Popular Name: (1S,2S)-N2-(cyclobutylmethyl)-N1,N2-dimethyl-1-phenyl-propane-1,2-diamine (1S,2S)-N2-(cyclobutylmethyl)-N1…

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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) 3.08 8.42 -32.56 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.08 9.2 -109.59 3 2 2 21 248.414 6 ↓

Analogs

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Popular Name: (1S,2R)-N2-(cyclobutylmethyl)-N1,N2-dimethyl-1-phenyl-propane-1,2-diamine (1S,2R)-N2-(cyclobutylmethyl)-N1…

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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) 3.08 7.61 -30.48 2 2 1 16 247.406 6 ↓
Mid Mid (pH 6-8) 3.08 9.15 -107.36 3 2 2 21 248.414 6 ↓

Analogs

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Popular Name: (1R)-N'-(cyclobutylmethyl)-1-(2-methoxyphenyl)-N,N'-dimethyl-ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-1-(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) 2.76 7.76 -30.91 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.76 9.05 -106.27 3 3 2 30 264.413 7 ↓

Analogs

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Popular Name: (1S)-N'-(cyclobutylmethyl)-1-(2-methoxyphenyl)-N,N'-dimethyl-ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-1-(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) 2.76 7.57 -28.36 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.76 8.53 -115.59 3 3 2 30 264.413 7 ↓

Analogs

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Popular Name: (1R)-N'-(cyclobutylmethyl)-1-(4-methoxyphenyl)-N,N'-dimethyl-ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-1-(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) 2.81 7.29 -39.07 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.81 8.45 -124.63 3 3 2 30 264.413 7 ↓

Analogs

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Popular Name: (1S)-N'-(cyclobutylmethyl)-1-(4-methoxyphenyl)-N,N'-dimethyl-ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-1-(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) 2.81 7.48 -35.79 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.81 8.61 -124.15 3 3 2 30 264.413 7 ↓

Analogs

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Popular Name: (1R)-N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N'-dimethyl-ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-1-(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) 2.79 7.3 -38 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.79 8.45 -122.69 3 3 2 30 264.413 7 ↓

Analogs

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Popular Name: (1S)-N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N'-dimethyl-ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-1-(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) 2.79 6.96 -31.96 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.79 8.49 -122.78 3 3 2 30 264.413 7 ↓

Analogs

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Popular Name: (1R)-N'-(cyclobutylmethyl)-N,N'-dimethyl-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-N,N'-…

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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) 3.62 9.01 -40.54 2 2 1 16 301.376 7 ↓
Mid Mid (pH 6-8) 3.62 10.18 -130.53 3 2 2 21 302.384 7 ↓

Analogs

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Popular Name: (1S)-N'-(cyclobutylmethyl)-N,N'-dimethyl-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-N,N'-…

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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) 3.62 8.68 -35.04 2 2 1 16 301.376 7 ↓
Mid Mid (pH 6-8) 3.62 10.22 -130.64 3 2 2 21 302.384 7 ↓

Analogs

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Popular Name: (1S)-N'-(cyclobutylmethyl)-1-(4-ethylphenyl)-N'-methyl-ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-1-(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) 1.42 8.61 -32.98 3 2 1 30 247.406 6 ↓
Hi High (pH 8-9.5) 1.42 7.02 -39.82 3 2 1 31 247.406 6 ↓
Hi High (pH 8-9.5) 1.42 6.25 -1.49 2 2 0 29 246.398 6 ↓

Analogs

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Popular Name: (1R)-N'-(cyclobutylmethyl)-1-(4-ethylphenyl)-N'-methyl-ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-1-(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) 1.42 8.64 -36.78 3 2 1 30 247.406 6 ↓
Hi High (pH 8-9.5) 1.42 6.56 -1.37 2 2 0 29 246.398 6 ↓
Hi High (pH 8-9.5) 1.42 6.98 -40.43 3 2 1 31 247.406 6 ↓

Analogs

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Popular Name: (1R,2S)-N2-(cyclobutylmethyl)-N2-methyl-1-phenyl-butane-1,2-diamine (1R,2S)-N2-(cyclobutylmethyl)-N2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 7.34 -30.91 3 2 1 30 247.406 6 ↓
Hi High (pH 8-9.5) 1.37 5.81 -1.21 2 2 0 29 246.398 6 ↓
Mid Mid (pH 6-8) 1.37 7.64 -113.86 4 2 2 32 248.414 6 ↓

Analogs

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Popular Name: (1R,2R)-N2-(cyclobutylmethyl)-N2-methyl-1-phenyl-butane-1,2-diamine (1R,2R)-N2-(cyclobutylmethyl)-N2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 8.11 -35.92 3 2 1 30 247.406 6 ↓
Hi High (pH 8-9.5) 1.37 6.47 -1.15 2 2 0 29 246.398 6 ↓
Mid Mid (pH 6-8) 1.37 8.41 -126.68 4 2 2 32 248.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N2-(cyclobutylmethyl)-N2-methyl-1-phenyl-butane-1,2-diamine (1S,2S)-N2-(cyclobutylmethyl)-N2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 8.34 -31.88 3 2 1 30 247.406 6 ↓
Hi High (pH 8-9.5) 1.37 5.93 -1.22 2 2 0 29 246.398 6 ↓
Mid Mid (pH 6-8) 1.37 7.99 -127.92 4 2 2 32 248.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N2-(cyclobutylmethyl)-N2-methyl-1-phenyl-butane-1,2-diamine (1S,2R)-N2-(cyclobutylmethyl)-N2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.37 7.51 -29.51 3 2 1 30 247.406 6 ↓
Hi High (pH 8-9.5) 1.37 5.74 -1.87 2 2 0 29 246.398 6 ↓
Mid Mid (pH 6-8) 1.37 7.76 -113.84 4 2 2 32 248.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.75 7.99 -36.44 2 2 1 16 233.379 6 ↓
Mid Mid (pH 6-8) 2.75 9.16 -120.84 3 2 2 21 234.387 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.75 8.18 -32.97 2 2 1 16 233.379 6 ↓
Mid Mid (pH 6-8) 2.75 9.31 -120.31 3 2 2 21 234.387 6 ↓

Analogs

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Popular Name: (1S)-N'-(cyclobutylmethyl)-1-(4-isopropylphenyl)-N'-methyl-ethane-1,2-diamine (1S)-N'-(cyclobutylmethyl)-1-(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) 2.01 9.09 -32.98 3 2 1 30 261.433 6 ↓
Hi High (pH 8-9.5) 2.01 6.74 -1.46 2 2 0 29 260.425 6 ↓
Hi High (pH 8-9.5) 2.01 7.51 -39.8 3 2 1 31 261.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N'-(cyclobutylmethyl)-1-(4-isopropylphenyl)-N'-methyl-ethane-1,2-diamine (1R)-N'-(cyclobutylmethyl)-1-(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) 2.01 9.04 -36.71 3 2 1 30 261.433 6 ↓
Hi High (pH 8-9.5) 2.01 6.97 -1.26 2 2 0 29 260.425 6 ↓
Hi High (pH 8-9.5) 2.01 7.4 -39.63 3 2 1 31 261.433 6 ↓

Parameters Provided:

ring.id = 217213
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 = 217213 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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