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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-(cyclobutylmethyl)-1-cyclohexyl-N-methyl-ethane-1,2-diamine (1R)-N-(cyclobutylmethyl)-1-cycl…

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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) 2.47 7.16 -119.76 4 2 2 32 226.408 5 ↓
Mid Mid (pH 6-8) 2.47 7.24 -32.79 3 2 1 30 225.4 5 ↓
Mid Mid (pH 6-8) 2.47 5.22 -42.27 3 2 1 31 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-(cyclobutylmethyl)-1-cyclohexyl-N-methyl-ethane-1,2-diamine (1S)-N-(cyclobutylmethyl)-1-cycl…

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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) 2.47 7.33 -119.22 4 2 2 32 226.408 5 ↓
Mid Mid (pH 6-8) 2.47 7.33 -29.8 3 2 1 30 225.4 5 ↓
Mid Mid (pH 6-8) 2.47 5.35 -41.6 3 2 1 31 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexanamine 1-[[cyclobutylmethyl(methyl)amin…

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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 6.8 -118.62 4 2 2 32 212.381 4 ↓
Mid Mid (pH 6-8) 2.77 7.21 -30.88 3 2 1 30 211.373 4 ↓

Analogs

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Popular Name: 4-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexanamine 4-[[cyclobutylmethyl(methyl)amin…

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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) 1.56 6.66 -91.52 4 2 2 32 212.381 4 ↓

Analogs

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Popular Name: 1-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexanecarbaldehyde 1-[[cyclobutylmethyl(methyl)amin…

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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) 3.19 8.99 -38.73 1 2 1 22 224.368 5 ↓
Hi High (pH 8-9.5) 3.19 7.23 -3.14 0 2 0 20 223.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[1-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexyl]-N-methyl-methanamine 1-[1-[[cyclobutylmethyl(methyl)a…

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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) 3.16 8.92 -105.11 3 2 2 21 240.435 6 ↓
Hi High (pH 8-9.5) 3.16 7.78 -33.91 2 2 1 16 239.427 6 ↓
Mid Mid (pH 6-8) 3.16 7.36 -37.36 2 2 1 20 239.427 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexyl]methyl]ethanamine N-[[1-[[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) 3.19 9.83 -107.48 3 2 2 21 254.462 7 ↓
Mid Mid (pH 6-8) 3.19 8.01 -37.18 2 2 1 20 253.454 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexyl]methyl]propan-1-amine N-[[1-[[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) 3.69 10.59 -109.59 3 2 2 21 268.489 8 ↓
Mid Mid (pH 6-8) 3.69 8.76 -38.04 2 2 1 20 267.481 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexyl]methyl]propan-2-amine N-[[1-[[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) 3.83 10.39 -106.03 3 2 2 21 268.489 7 ↓
Mid Mid (pH 6-8) 3.83 8.63 -35.61 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(aminomethyl)cyclohexyl]methyl]-1-cyclobutyl-N-methyl-methanamine N-[[1-(aminomethyl)cyclohexyl]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) 2.18 7.01 -110.41 4 2 2 32 226.408 5 ↓
Hi High (pH 8-9.5) 2.18 6.71 -33.79 3 2 1 30 225.4 5 ↓
Mid Mid (pH 6-8) 2.18 5.29 -42.04 3 2 1 31 225.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanamine (1S,2S,4R)-2-[[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) 2.04 7.45 -112.24 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.04 5.39 -41.07 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanamine (1S,2S,4S)-2-[[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) 2.04 7.16 -113.67 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.04 5.2 -43.33 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanamine (1R,2S,4R)-2-[[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) 2.04 7.4 -114.54 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.04 5.34 -42.44 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-methyl-cyclohexanamine (1R,2S,4S)-2-[[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) 2.04 7.16 -114.47 4 2 2 32 226.408 4 ↓
Mid Mid (pH 6-8) 2.04 5.23 -43.23 3 2 1 31 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N,4-dimethyl-cyclohexanamine (1S,2S,4R)-2-[[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) 2.95 9.34 -106.11 3 2 2 21 240.435 5 ↓
Mid Mid (pH 6-8) 2.95 7.4 -34.12 2 2 1 20 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N,4-dimethyl-cyclohexanamine (1S,2S,4S)-2-[[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) 2.95 8.87 -108.24 3 2 2 21 240.435 5 ↓
Mid Mid (pH 6-8) 2.95 6.93 -37.95 2 2 1 20 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N,4-dimethyl-cyclohexanamine (1R,2S,4R)-2-[[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) 2.95 9.13 -108.86 3 2 2 21 240.435 5 ↓
Mid Mid (pH 6-8) 2.95 7.07 -36.97 2 2 1 20 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N,4-dimethyl-cyclohexanamine (1R,2S,4S)-2-[[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) 2.95 8.88 -47.03 3 2 0 21 240.435 5 ↓
Mid Mid (pH 6-8) 2.95 6.97 -37.74 2 2 1 20 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N-ethyl-4-methyl-cyclohexanamine (1R,2R,4S)-2-[[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) 3.32 10.15 -106.09 3 2 2 21 254.462 6 ↓
Hi High (pH 8-9.5) 3.32 9.34 -36.52 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 3.32 8.1 -34.54 2 2 1 20 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N-ethyl-4-methyl-cyclohexanamine (1S,2R,4S)-2-[[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) 3.32 9.98 -108.32 3 2 2 21 254.462 6 ↓
Hi High (pH 8-9.5) 3.32 9.04 -32.29 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 3.32 7.91 -35.6 2 2 1 20 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N-ethyl-4-methyl-cyclohexanamine (1R,2R,4R)-2-[[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) 3.32 9.64 -107.98 3 2 2 21 254.462 6 ↓
Hi High (pH 8-9.5) 3.32 8.63 -34.47 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 3.32 7.67 -36.39 2 2 1 20 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N-ethyl-4-methyl-cyclohexanamine (1S,2R,4R)-2-[[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) 3.32 9.75 -108.17 3 2 2 21 254.462 6 ↓
Hi High (pH 8-9.5) 3.32 8.81 -32.36 2 2 1 16 253.454 6 ↓
Mid Mid (pH 6-8) 3.32 7.7 -35.68 2 2 1 20 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-methyl-N-propyl-cyclohexanamine (1R,2R,4S)-2-[[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) 3.83 10.92 -108 3 2 2 21 268.489 7 ↓
Hi High (pH 8-9.5) 3.83 10.09 -36.71 2 2 1 16 267.481 7 ↓
Mid Mid (pH 6-8) 3.83 8.85 -35.21 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-methyl-N-propyl-cyclohexanamine (1S,2R,4S)-2-[[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) 3.83 10.74 -110.45 3 2 2 21 268.489 7 ↓
Hi High (pH 8-9.5) 3.83 9.79 -32.52 2 2 1 16 267.481 7 ↓
Mid Mid (pH 6-8) 3.83 8.67 -36.44 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-methyl-N-propyl-cyclohexanamine (1R,2R,4R)-2-[[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) 3.83 10.4 -110.13 3 2 2 21 268.489 7 ↓
Hi High (pH 8-9.5) 3.83 9.38 -34.67 2 2 1 16 267.481 7 ↓
Mid Mid (pH 6-8) 3.83 8.43 -37.2 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-methyl-N-propyl-cyclohexanamine (1S,2R,4R)-2-[[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) 3.83 10.41 -110.5 3 2 2 21 268.489 7 ↓
Hi High (pH 8-9.5) 3.83 9.46 -32.61 2 2 1 16 267.481 7 ↓
Mid Mid (pH 6-8) 3.83 8.45 -36.84 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-ethyl-cyclohexanamine (1S,2S,4R)-2-[[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) 2.72 8.1 -113.3 4 2 2 32 240.435 5 ↓
Mid Mid (pH 6-8) 2.72 6.04 -41.46 3 2 1 31 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-ethyl-cyclohexanamine (1S,2S,4S)-2-[[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) 2.72 7.81 -114.52 4 2 2 32 240.435 5 ↓
Mid Mid (pH 6-8) 2.72 5.85 -43.42 3 2 1 31 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-ethyl-cyclohexanamine (1R,2S,4R)-2-[[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) 2.72 7.93 -115.41 4 2 2 32 240.435 5 ↓
Mid Mid (pH 6-8) 2.72 5.87 -42.39 3 2 1 31 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-ethyl-cyclohexanamine (1R,2S,4S)-2-[[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) 2.72 7.68 -116.29 4 2 2 32 240.435 5 ↓
Mid Mid (pH 6-8) 2.72 5.62 -42.92 3 2 1 31 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-ethyl-N-methyl-cyclohexanamine (1S,2S,4R)-2-[[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) 3.63 9.97 -107.33 3 2 2 21 254.462 6 ↓
Mid Mid (pH 6-8) 3.63 8.06 -34.53 2 2 1 20 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-ethyl-N-methyl-cyclohexanamine (1S,2S,4S)-2-[[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) 3.63 9.42 -109.15 3 2 2 21 254.462 6 ↓
Mid Mid (pH 6-8) 3.63 7.35 -37.21 2 2 1 20 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-ethyl-N-methyl-cyclohexanamine (1R,2S,4R)-2-[[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) 3.63 9.66 -109.83 3 2 2 21 254.462 6 ↓
Mid Mid (pH 6-8) 3.63 7.6 -36.95 2 2 1 20 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-ethyl-N-methyl-cyclohexanamine (1R,2S,4S)-2-[[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) 3.63 9.49 -110.13 3 2 2 21 254.462 6 ↓
Mid Mid (pH 6-8) 3.63 7.58 -38.06 2 2 1 20 253.454 6 ↓

Analogs

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Popular Name: (1S,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N,4-diethyl-cyclohexanamine (1S,2S,4R)-2-[[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) 4.01 10.79 -106.99 3 2 2 21 268.489 7 ↓
Mid Mid (pH 6-8) 4.01 8.89 -32.89 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N,4-diethyl-cyclohexanamine (1S,2S,4S)-2-[[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) 4.01 10.27 -108.61 3 2 2 21 268.489 7 ↓
Mid Mid (pH 6-8) 4.01 8.2 -35.93 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N,4-diethyl-cyclohexanamine (1R,2S,4R)-2-[[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) 4.01 10.6 -109.14 3 2 2 21 268.489 7 ↓
Mid Mid (pH 6-8) 4.01 8.67 -36.35 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N,4-diethyl-cyclohexanamine (1R,2S,4S)-2-[[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) 4.01 10.24 -109.92 3 2 2 21 268.489 7 ↓
Mid Mid (pH 6-8) 4.01 8.2 -35.95 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanamine (1S,2S,4R)-2-[[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) 3.28 8.98 -113.36 4 2 2 32 254.462 6 ↓
Mid Mid (pH 6-8) 3.28 7.04 -39.99 3 2 1 31 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanamine (1S,2S,4S)-2-[[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) 3.28 8.46 -115.08 4 2 2 32 254.462 6 ↓
Mid Mid (pH 6-8) 3.28 6.39 -42.56 3 2 1 31 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanamine (1R,2S,4R)-2-[[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) 3.28 8.69 -115.74 4 2 2 32 254.462 6 ↓
Mid Mid (pH 6-8) 3.28 6.63 -42.47 3 2 1 31 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-4-propyl-cyclohexanamine (1R,2S,4S)-2-[[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) 3.28 8.44 -116.95 4 2 2 32 254.462 6 ↓
Mid Mid (pH 6-8) 3.28 6.39 -43.12 3 2 1 31 253.454 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N-methyl-4-propyl-cyclohexanamine (1S,2S,4R)-2-[[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) 4.19 10.72 -107.81 3 2 2 21 268.489 7 ↓
Mid Mid (pH 6-8) 4.19 8.81 -34.73 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N-methyl-4-propyl-cyclohexanamine (1S,2S,4S)-2-[[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) 4.19 10.27 -109.83 3 2 2 21 268.489 7 ↓
Mid Mid (pH 6-8) 4.19 8.33 -38.25 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N-methyl-4-propyl-cyclohexanamine (1R,2S,4R)-2-[[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) 4.19 10.5 -110.08 3 2 2 21 268.489 7 ↓
Mid Mid (pH 6-8) 4.19 8.58 -37.86 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-2-[[cyclobutylmethyl(methyl)amino]methyl]-N-methyl-4-propyl-cyclohexanamine (1R,2S,4S)-2-[[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) 4.19 10.17 -111.13 3 2 2 21 268.489 7 ↓
Mid Mid (pH 6-8) 4.19 8.12 -37.54 2 2 1 20 267.481 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4R)-4-tert-butyl-2-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexanamine (1S,2S,4R)-4-tert-butyl-2-[[cycl…

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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) 3.37 8.89 -116.55 4 2 2 32 268.489 5 ↓
Mid Mid (pH 6-8) 3.37 6.95 -40.27 3 2 1 31 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S,4S)-4-tert-butyl-2-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexanamine (1S,2S,4S)-4-tert-butyl-2-[[cycl…

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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) 3.37 8.45 -117.08 4 2 2 32 268.489 5 ↓
Mid Mid (pH 6-8) 3.37 6.39 -42.84 3 2 1 31 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-tert-butyl-2-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexanamine (1R,2S,4R)-4-tert-butyl-2-[[cycl…

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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) 3.37 8.78 -118.11 4 2 2 32 268.489 5 ↓
Mid Mid (pH 6-8) 3.37 6.83 -43.54 3 2 1 31 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-tert-butyl-2-[[cyclobutylmethyl(methyl)amino]methyl]cyclohexanamine (1R,2S,4S)-4-tert-butyl-2-[[cycl…

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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) 3.37 8.55 -109.18 4 2 2 32 268.489 5 ↓
Mid Mid (pH 6-8) 3.37 6.49 -42.74 3 2 1 31 267.481 5 ↓

Parameters Provided:

ring.id = 217284
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 = 217284 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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