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Analogs

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Popular Name: (2S)-2-[[(3-fluoro-4-methoxy-phenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(3-fluoro-4-methoxy-phe…

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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) 3.35 9.36 -43.86 1 3 1 31 294.39 5 ↓
Mid Mid (pH 6-8) 3.35 7.25 -8.02 0 3 0 30 293.382 5 ↓

Analogs

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Popular Name: (2R)-2-[[(3-fluoro-4-methoxy-phenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(3-fluoro-4-methoxy-phe…

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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) 3.35 9.34 -46.3 1 3 1 31 294.39 5 ↓
Mid Mid (pH 6-8) 3.35 7.19 -10.43 0 3 0 30 293.382 5 ↓

Analogs

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Popular Name: (2S)-2-[[benzyl(isopropyl)amino]methyl]cycloheptanone (2S)-2-[[benzyl(isopropyl)amino]…

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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) 3.87 10.71 -33.99 1 2 1 22 274.428 5 ↓
Hi High (pH 8-9.5) 3.87 9.1 -5.94 0 2 0 20 273.42 5 ↓

Analogs

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Popular Name: (2R)-2-[[benzyl(isopropyl)amino]methyl]cycloheptanone (2R)-2-[[benzyl(isopropyl)amino]…

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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) 3.87 10.57 -36.89 1 2 1 22 274.428 5 ↓
Hi High (pH 8-9.5) 3.87 9 -5.76 0 2 0 20 273.42 5 ↓

Analogs

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Popular Name: (2S)-2-[[benzyl(methyl)amino]methyl]cycloheptanone (2S)-2-[[benzyl(methyl)amino]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) 3.20 9.98 -37.5 1 2 1 22 246.374 4 ↓
Mid Mid (pH 6-8) 3.20 7.88 -6.19 0 2 0 20 245.366 4 ↓

Analogs

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Popular Name: (2R)-2-[[benzyl(methyl)amino]methyl]cycloheptanone (2R)-2-[[benzyl(methyl)amino]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) 3.20 9.98 -37.51 1 2 1 22 246.374 4 ↓
Mid Mid (pH 6-8) 3.20 7.88 -6.21 0 2 0 20 245.366 4 ↓

Analogs

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Popular Name: (2S)-2-[[methyl(p-tolylmethyl)amino]methyl]cycloheptanone (2S)-2-[[methyl(p-tolylmethyl)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) 3.65 10.66 -37.5 1 2 1 22 260.401 4 ↓
Hi High (pH 8-9.5) 3.65 8.55 -6.25 0 2 0 20 259.393 4 ↓

Analogs

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Popular Name: (2R)-2-[[methyl(p-tolylmethyl)amino]methyl]cycloheptanone (2R)-2-[[methyl(p-tolylmethyl)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) 3.65 10.66 -37.52 1 2 1 22 260.401 4 ↓
Hi High (pH 8-9.5) 3.65 8.55 -6.26 0 2 0 20 259.393 4 ↓

Analogs

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Popular Name: (2S)-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(3-fluorophenyl)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) 3.34 10.05 -40.23 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 3.34 7.95 -5.82 0 2 0 20 263.356 4 ↓

Analogs

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Popular Name: (2R)-2-[[(3-fluorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(3-fluorophenyl)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) 3.34 10.03 -42.23 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 3.34 7.88 -7.65 0 2 0 20 263.356 4 ↓

Analogs

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Popular Name: (2S)-2-[[benzyl(ethyl)amino]methyl]cycloheptanone (2S)-2-[[benzyl(ethyl)amino]meth…

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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) 3.58 10.62 -37.5 1 2 1 22 260.401 5 ↓
Hi High (pH 8-9.5) 3.58 8.63 -5.96 0 2 0 20 259.393 5 ↓

Analogs

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Popular Name: (2R)-2-[[benzyl(ethyl)amino]methyl]cycloheptanone (2R)-2-[[benzyl(ethyl)amino]meth…

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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) 3.58 10.08 -37.09 1 2 1 22 260.401 5 ↓
Hi High (pH 8-9.5) 3.58 8.68 -6.02 0 2 0 20 259.393 5 ↓

Analogs

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Popular Name: (2S)-2-[[benzyl(2-hydroxyethyl)amino]methyl]cycloheptanone (2S)-2-[[benzyl(2-hydroxyethyl)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) 2.57 7.45 -39.08 2 3 1 42 276.4 6 ↓
Hi High (pH 8-9.5) 2.57 5.56 -8.21 1 3 0 41 275.392 6 ↓

Analogs

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Popular Name: (2R)-2-[[benzyl(2-hydroxyethyl)amino]methyl]cycloheptanone (2R)-2-[[benzyl(2-hydroxyethyl)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) 2.57 7.63 -35.03 2 3 1 42 276.4 6 ↓
Hi High (pH 8-9.5) 2.57 5.7 -6.9 1 3 0 41 275.392 6 ↓

Analogs

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Popular Name: (2S)-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(3-chlorophenyl)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) 3.85 10.5 -39.35 1 2 1 22 280.819 4 ↓
Mid Mid (pH 6-8) 3.85 8.39 -5.35 0 2 0 20 279.811 4 ↓

Analogs

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Popular Name: (2R)-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(3-chlorophenyl)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) 3.85 10.47 -41.27 1 2 1 22 280.819 4 ↓
Mid Mid (pH 6-8) 3.85 8.34 -6.85 0 2 0 20 279.811 4 ↓

Analogs

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Popular Name: (2S)-2-[[(4-methoxyphenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(4-methoxyphenyl)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) 3.26 9.28 -40.73 1 3 1 31 276.4 5 ↓
Hi High (pH 8-9.5) 3.26 7.18 -7.54 0 3 0 30 275.392 5 ↓

Analogs

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Popular Name: (2R)-2-[[(4-methoxyphenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(4-methoxyphenyl)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) 3.26 9.28 -40.12 1 3 1 31 276.4 5 ↓
Hi High (pH 8-9.5) 3.26 7.18 -7.08 0 3 0 30 275.392 5 ↓

Analogs

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Popular Name: (2S)-2-[[(2-methoxyphenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(2-methoxyphenyl)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 9.57 -33.13 1 3 1 31 276.4 5 ↓
Mid Mid (pH 6-8) 3.21 7.45 -7.04 0 3 0 30 275.392 5 ↓

Analogs

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Popular Name: (2R)-2-[[(2-methoxyphenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(2-methoxyphenyl)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 9.38 -35.65 1 3 1 31 276.4 5 ↓
Mid Mid (pH 6-8) 3.21 7.25 -8 0 3 0 30 275.392 5 ↓

Analogs

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Popular Name: (2S)-2-[[(3-bromophenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(3-bromophenyl)methyl-m…

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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) 3.98 10.61 -39.42 1 2 1 22 325.27 4 ↓
Mid Mid (pH 6-8) 3.98 8.49 -5.29 0 2 0 20 324.262 4 ↓

Analogs

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Popular Name: (2R)-2-[[(3-bromophenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(3-bromophenyl)methyl-m…

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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) 3.98 10.58 -41.33 1 2 1 22 325.27 4 ↓
Mid Mid (pH 6-8) 3.98 8.44 -6.85 0 2 0 20 324.262 4 ↓

Analogs

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Popular Name: (2S)-2-[[(2-bromophenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(2-bromophenyl)methyl-m…

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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) 3.96 10.33 -35.45 1 2 1 22 325.27 4 ↓
Mid Mid (pH 6-8) 3.96 8.14 -5.84 0 2 0 20 324.262 4 ↓

Analogs

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Popular Name: (2R)-2-[[(2-bromophenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(2-bromophenyl)methyl-m…

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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) 3.96 10.56 -37.08 1 2 1 22 325.27 4 ↓
Mid Mid (pH 6-8) 3.96 8.41 -6.25 0 2 0 20 324.262 4 ↓

Analogs

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Popular Name: (2S)-2-[[(2-fluorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(2-fluorophenyl)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) 3.31 10.01 -36.73 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 3.31 7.88 -6.86 0 2 0 20 263.356 4 ↓

Analogs

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Popular Name: (2R)-2-[[(2-fluorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(2-fluorophenyl)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) 3.31 10.05 -38.61 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 3.31 7.93 -9.32 0 2 0 20 263.356 4 ↓

Analogs

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Popular Name: (2S)-2-[[methyl(o-tolylmethyl)amino]methyl]cycloheptanone (2S)-2-[[methyl(o-tolylmethyl)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) 3.60 10.61 -36.65 1 2 1 22 260.401 4 ↓
Mid Mid (pH 6-8) 3.60 8.52 -4.99 0 2 0 20 259.393 4 ↓

Analogs

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Popular Name: (2R)-2-[[methyl(o-tolylmethyl)amino]methyl]cycloheptanone (2R)-2-[[methyl(o-tolylmethyl)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) 3.60 10.4 -37.47 1 2 1 22 260.401 4 ↓
Mid Mid (pH 6-8) 3.60 8.2 -6.13 0 2 0 20 259.393 4 ↓

Analogs

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Popular Name: (2S)-2-[[(4-chlorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(4-chlorophenyl)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) 3.88 10.48 -43.03 1 2 1 22 280.819 4 ↓
Mid Mid (pH 6-8) 3.88 8.36 -6.71 0 2 0 20 279.811 4 ↓

Analogs

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Popular Name: (2R)-2-[[(4-chlorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(4-chlorophenyl)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) 3.88 10.5 -41.67 1 2 1 22 280.819 4 ↓
Mid Mid (pH 6-8) 3.88 8.4 -5.83 0 2 0 20 279.811 4 ↓

Analogs

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Popular Name: (2S)-2-[[(2-chlorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(2-chlorophenyl)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 10.22 -35.61 1 2 1 22 280.819 4 ↓
Mid Mid (pH 6-8) 3.83 8.03 -5.89 0 2 0 20 279.811 4 ↓

Analogs

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Popular Name: (2R)-2-[[(2-chlorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(2-chlorophenyl)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 10.45 -37.36 1 2 1 22 280.819 4 ↓
Mid Mid (pH 6-8) 3.83 8.32 -6.9 0 2 0 20 279.811 4 ↓

Analogs

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Popular Name: (2S)-2-[[(4-bromophenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(4-bromophenyl)methyl-m…

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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 10.59 -43.24 1 2 1 22 325.27 4 ↓
Mid Mid (pH 6-8) 4.01 8.47 -6.71 0 2 0 20 324.262 4 ↓

Analogs

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Popular Name: (2R)-2-[[(4-bromophenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(4-bromophenyl)methyl-m…

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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 10.61 -41.87 1 2 1 22 325.27 4 ↓
Mid Mid (pH 6-8) 4.01 8.5 -5.84 0 2 0 20 324.262 4 ↓

Analogs

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Popular Name: (2S)-2-[[(3-methoxyphenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(3-methoxyphenyl)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) 3.23 9.28 -38 1 3 1 31 276.4 5 ↓
Mid Mid (pH 6-8) 3.23 7.18 -6.98 0 3 0 30 275.392 5 ↓

Analogs

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Popular Name: (2R)-2-[[(3-methoxyphenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(3-methoxyphenyl)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) 3.23 9.28 -39.91 1 3 1 31 276.4 5 ↓
Mid Mid (pH 6-8) 3.23 7.18 -8.83 0 3 0 30 275.392 5 ↓

Analogs

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Popular Name: (2S)-2-[[(4-fluorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2S)-2-[[(4-fluorophenyl)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) 3.36 10.03 -44.1 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 3.36 7.91 -7.43 0 2 0 20 263.356 4 ↓

Analogs

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Popular Name: (2R)-2-[[(4-fluorophenyl)methyl-methyl-amino]methyl]cycloheptanone (2R)-2-[[(4-fluorophenyl)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) 3.36 10.05 -42.67 1 2 1 22 264.364 4 ↓
Mid Mid (pH 6-8) 3.36 7.95 -6.39 0 2 0 20 263.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[methyl(m-tolylmethyl)amino]methyl]cycloheptanone (2S)-2-[[methyl(m-tolylmethyl)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) 3.62 10.65 -37.53 1 2 1 22 260.401 4 ↓
Hi High (pH 8-9.5) 3.62 8.54 -6.3 0 2 0 20 259.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[methyl(m-tolylmethyl)amino]methyl]cycloheptanone (2R)-2-[[methyl(m-tolylmethyl)am…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 10.66 -37.51 1 2 1 22 260.401 4 ↓
Hi High (pH 8-9.5) 3.62 8.54 -6.26 0 2 0 20 259.393 4 ↓

Parameters Provided:

ring.id = 114980
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 = 114980 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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