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Analogs

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Popular Name: N-[(1S)-1-(2-fluorophenyl)ethyl]-N-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(1S)-1-(2-fluorophenyl)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) 2.23 6.64 -35.43 2 3 1 26 281.395 7 ↓
Hi High (pH 8-9.5) 2.23 4.98 -4.72 1 3 0 24 280.387 7 ↓
Mid Mid (pH 6-8) 2.23 6.4 -38.86 2 3 1 29 281.395 7 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-fluorophenyl)ethyl]-N-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(1R)-1-(2-fluorophenyl)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) 2.23 6.7 -35.35 2 3 1 26 281.395 7 ↓
Hi High (pH 8-9.5) 2.23 4.99 -5.03 1 3 0 24 280.387 7 ↓
Mid Mid (pH 6-8) 2.23 6.41 -38.97 2 3 1 29 281.395 7 ↓

Analogs

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Popular Name: 1,2-ethanediamine, N-methyl-N-(phenylmethyl)-N'-[(tetrahydro-2-furanyl)methyl]- 1,2-ethanediamine, N-methyl-N-(p…

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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) 1.55 6.06 -35.72 2 3 1 26 249.378 7 ↓
Mid Mid (pH 6-8) 1.55 5.17 -37.43 2 3 1 29 249.378 7 ↓
Lo Low (pH 4.5-6) 1.55 7.48 -114.95 3 3 2 30 250.386 7 ↓

Analogs

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Popular Name: 1,2-ethanediamine, N-methyl-N-(phenylmethyl)-N'-[(tetrahydro-2-furanyl)methyl]- 1,2-ethanediamine, N-methyl-N-(p…

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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) 1.55 6.15 -34.88 2 3 1 26 249.378 7 ↓
Mid Mid (pH 6-8) 1.55 5.17 -37.46 2 3 1 29 249.378 7 ↓
Lo Low (pH 4.5-6) 1.55 7.49 -115 3 3 2 30 250.386 7 ↓

Analogs

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Popular Name: N'-benzyl-N'-methyl-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-benzyl-N'-methyl-N-[(1S)-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) 2.23 8.21 -117.54 3 3 2 30 264.413 7 ↓
Hi High (pH 8-9.5) 2.23 6.95 -37.9 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.23 5.89 -36.87 2 3 1 29 263.405 7 ↓

Analogs

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Popular Name: N'-benzyl-N'-methyl-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-benzyl-N'-methyl-N-[(1R)-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) 2.23 7.93 -114.27 3 3 2 30 264.413 7 ↓
Hi High (pH 8-9.5) 2.23 6.74 -35.37 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.23 5.6 -35.95 2 3 1 29 263.405 7 ↓

Analogs

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Popular Name: N'-benzyl-N'-methyl-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-benzyl-N'-methyl-N-[(1S)-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) 2.23 7.94 -114.71 3 3 2 30 264.413 7 ↓
Hi High (pH 8-9.5) 2.23 6.7 -36.07 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.23 5.62 -36.23 2 3 1 29 263.405 7 ↓

Analogs

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Popular Name: N'-benzyl-N'-methyl-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-benzyl-N'-methyl-N-[(1R)-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) 2.23 8.18 -116.26 3 3 2 30 264.413 7 ↓
Hi High (pH 8-9.5) 2.23 7.3 -36.76 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.23 5.86 -36.35 2 3 1 29 263.405 7 ↓

Analogs

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Popular Name: N-methyl-N-(p-tolylmethyl)-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-methyl-N-(p-tolylmethyl)-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) 2.00 6.73 -35.75 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.00 5.84 -37.42 2 3 1 29 263.405 7 ↓
Lo Low (pH 4.5-6) 2.00 8.15 -115.08 3 3 2 30 264.413 7 ↓

Analogs

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Popular Name: N-methyl-N-(p-tolylmethyl)-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-methyl-N-(p-tolylmethyl)-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) 2.00 6.82 -34.89 2 3 1 26 263.405 7 ↓
Mid Mid (pH 6-8) 2.00 5.85 -37.44 2 3 1 29 263.405 7 ↓
Lo Low (pH 4.5-6) 2.00 8.16 -115.19 3 3 2 30 264.413 7 ↓

Analogs

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Popular Name: N-methyl-N-(p-tolylmethyl)-N'-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N-methyl-N-(p-tolylmethyl)-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) 2.68 8.88 -117.71 3 3 2 30 278.44 7 ↓
Hi High (pH 8-9.5) 2.68 7.89 -37.13 2 3 1 26 277.432 7 ↓
Mid Mid (pH 6-8) 2.68 6.55 -36.94 2 3 1 29 277.432 7 ↓

Analogs

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Popular Name: N-methyl-N-(p-tolylmethyl)-N'-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N-methyl-N-(p-tolylmethyl)-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) 2.68 8.6 -114.37 3 3 2 30 278.44 7 ↓
Hi High (pH 8-9.5) 2.68 7.38 -35.77 2 3 1 26 277.432 7 ↓
Mid Mid (pH 6-8) 2.68 6.28 -35.95 2 3 1 29 277.432 7 ↓

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-N-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(3-fluorophenyl)methyl]-N-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.69 6.13 -39.79 2 3 1 26 267.368 7 ↓
Hi High (pH 8-9.5) 1.69 3.8 -4.87 1 3 0 24 266.36 7 ↓
Mid Mid (pH 6-8) 1.69 5.23 -39.94 2 3 1 29 267.368 7 ↓

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-N-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(3-fluorophenyl)methyl]-N-met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.69 6.21 -38.93 2 3 1 26 267.368 7 ↓
Hi High (pH 8-9.5) 1.69 3.89 -3.98 1 3 0 24 266.36 7 ↓
Mid Mid (pH 6-8) 1.69 5.23 -39.12 2 3 1 29 267.368 7 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-fluorophenyl)methyl]-N'-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) 2.37 7.02 -41.75 2 3 1 26 281.395 7 ↓
Hi High (pH 8-9.5) 2.37 4.7 -4.29 1 3 0 24 280.387 7 ↓
Mid Mid (pH 6-8) 2.37 5.95 -38.69 2 3 1 29 281.395 7 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-fluorophenyl)methyl]-N'-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) 2.37 6.79 -39.41 2 3 1 26 281.395 7 ↓
Hi High (pH 8-9.5) 2.37 4.47 -4.01 1 3 0 24 280.387 7 ↓
Mid Mid (pH 6-8) 2.37 5.65 -37.93 2 3 1 29 281.395 7 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-fluorophenyl)methyl]-N'-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) 2.37 6.77 -39.94 2 3 1 26 281.395 7 ↓
Hi High (pH 8-9.5) 2.37 4.46 -4.1 1 3 0 24 280.387 7 ↓
Mid Mid (pH 6-8) 2.37 5.69 -38.58 2 3 1 29 281.395 7 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-fluorophenyl)methyl]-N'-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) 2.37 7.36 -40.95 2 3 1 26 281.395 7 ↓
Hi High (pH 8-9.5) 2.37 5.05 -3.18 1 3 0 24 280.387 7 ↓
Mid Mid (pH 6-8) 2.37 5.93 -39.02 2 3 1 29 281.395 7 ↓

Analogs

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Popular Name: N-benzyl-N-ethyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-benzyl-N-ethyl-N'-[[(2S)-tetra…

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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) 1.93 6.74 -34.04 2 3 1 26 263.405 8 ↓
Mid Mid (pH 6-8) 1.93 6.06 -36.55 2 3 1 29 263.405 8 ↓
Lo Low (pH 4.5-6) 1.93 8.16 -116.07 3 3 2 30 264.413 8 ↓

Analogs

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Popular Name: N-benzyl-N-ethyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-benzyl-N-ethyl-N'-[[(2R)-tetra…

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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) 1.93 6.84 -33.48 2 3 1 26 263.405 8 ↓
Mid Mid (pH 6-8) 1.93 6.07 -35.94 2 3 1 29 263.405 8 ↓
Lo Low (pH 4.5-6) 1.93 8.17 -116.63 3 3 2 30 264.413 8 ↓

Analogs

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Popular Name: N-benzyl-N-ethyl-N'-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N-benzyl-N-ethyl-N'-[(1S)-1-[(2S…

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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) 2.61 7.91 -35.66 2 3 1 26 277.432 8 ↓
Mid Mid (pH 6-8) 2.61 6.78 -35.1 2 3 1 29 277.432 8 ↓
Lo Low (pH 4.5-6) 2.61 8.89 -118.87 3 3 2 30 278.44 8 ↓

Analogs

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Popular Name: N-benzyl-N-ethyl-N'-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N-benzyl-N-ethyl-N'-[(1R)-1-[(2S…

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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) 2.61 7.4 -34.05 2 3 1 26 277.432 8 ↓
Mid Mid (pH 6-8) 2.61 6.51 -35.1 2 3 1 29 277.432 8 ↓
Lo Low (pH 4.5-6) 2.61 8.6 -115.13 3 3 2 30 278.44 8 ↓

Analogs

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Popular Name: N'-benzyl-N-ethyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N'-benzyl-N-ethyl-N-[[(2S)-tetra…

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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) 2.28 5.81 -39.72 2 3 1 29 263.405 8 ↓
Mid Mid (pH 6-8) 2.28 6.91 -32.17 2 3 1 26 263.405 8 ↓
Lo Low (pH 4.5-6) 2.28 8.27 -115.25 3 3 2 30 264.413 8 ↓

Analogs

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Popular Name: N'-benzyl-N-ethyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N'-benzyl-N-ethyl-N-[[(2R)-tetra…

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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) 2.28 6.1 -40.3 2 3 1 29 263.405 8 ↓
Mid Mid (pH 6-8) 2.28 7.07 -32.76 2 3 1 26 263.405 8 ↓
Lo Low (pH 4.5-6) 2.28 8.44 -117.01 3 3 2 30 264.413 8 ↓

Analogs

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Popular Name: N-[(3-chlorophenyl)methyl]-N-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(3-chlorophenyl)methyl]-N-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) 2.20 6.57 -38.89 2 3 1 26 283.823 7 ↓
Hi High (pH 8-9.5) 2.20 4.24 -4.17 1 3 0 24 282.815 7 ↓
Mid Mid (pH 6-8) 2.20 5.68 -38.97 2 3 1 29 283.823 7 ↓

Analogs

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Popular Name: N-[(3-chlorophenyl)methyl]-N-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(3-chlorophenyl)methyl]-N-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) 2.20 6.67 -37.97 2 3 1 26 283.823 7 ↓
Hi High (pH 8-9.5) 2.20 4.33 -3.37 1 3 0 24 282.815 7 ↓
Mid Mid (pH 6-8) 2.20 5.68 -38.31 2 3 1 29 283.823 7 ↓

Analogs

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Popular Name: N'-[(3-chlorophenyl)methyl]-N'-methyl-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-chlorophenyl)methyl]-N'-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) 2.88 7.46 -40.77 2 3 1 26 297.85 7 ↓
Hi High (pH 8-9.5) 2.88 5.14 -3.67 1 3 0 24 296.842 7 ↓
Mid Mid (pH 6-8) 2.88 6.39 -37.78 2 3 1 29 297.85 7 ↓

Analogs

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Popular Name: N'-[(3-chlorophenyl)methyl]-N'-methyl-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-chlorophenyl)methyl]-N'-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) 2.88 7.23 -38.49 2 3 1 26 297.85 7 ↓
Hi High (pH 8-9.5) 2.88 4.91 -3.28 1 3 0 24 296.842 7 ↓
Mid Mid (pH 6-8) 2.88 6.09 -37.06 2 3 1 29 297.85 7 ↓

Analogs

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Popular Name: N'-[(3-chlorophenyl)methyl]-N'-methyl-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-chlorophenyl)methyl]-N'-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) 2.88 7.22 -39.02 2 3 1 26 297.85 7 ↓
Hi High (pH 8-9.5) 2.88 4.91 -3.51 1 3 0 24 296.842 7 ↓
Mid Mid (pH 6-8) 2.88 6.13 -37.65 2 3 1 29 297.85 7 ↓

Analogs

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Popular Name: N'-[(3-chlorophenyl)methyl]-N'-methyl-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-chlorophenyl)methyl]-N'-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) 2.88 7.82 -39.95 2 3 1 26 297.85 7 ↓
Hi High (pH 8-9.5) 2.88 5.5 -2.48 1 3 0 24 296.842 7 ↓
Mid Mid (pH 6-8) 2.88 6.37 -38.04 2 3 1 29 297.85 7 ↓

Analogs

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Popular Name: N'-benzyl-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N'-benzyl-N-methyl-N-[[(2S)-tetr…

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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) 1.90 5.27 -39.39 2 3 1 29 249.378 7 ↓
Lo Low (pH 4.5-6) 1.90 7.6 -113.94 3 3 2 30 250.386 7 ↓

Analogs

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Popular Name: N'-benzyl-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N'-benzyl-N-methyl-N-[[(2R)-tetr…

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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) 1.90 5.2 -39.76 2 3 1 29 249.378 7 ↓
Lo Low (pH 4.5-6) 1.90 7.59 -115.11 3 3 2 30 250.386 7 ↓

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-N-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(4-methoxyphenyl)methyl]-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) 1.61 5.36 -38.79 2 4 1 35 279.404 8 ↓
Mid Mid (pH 6-8) 1.61 4.47 -39.41 2 4 1 38 279.404 8 ↓
Lo Low (pH 4.5-6) 1.61 6.78 -118.59 3 4 2 40 280.412 8 ↓

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-N-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(4-methoxyphenyl)methyl]-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) 1.61 5.46 -38 2 4 1 35 279.404 8 ↓
Mid Mid (pH 6-8) 1.61 4.47 -39.68 2 4 1 38 279.404 8 ↓
Lo Low (pH 4.5-6) 1.61 6.78 -118.75 3 4 2 40 280.412 8 ↓

Analogs

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Popular Name: N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(4-methoxyphenyl)methyl]-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) 2.29 6.24 -41.2 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.29 5.19 -39.05 2 4 1 38 293.431 8 ↓
Lo Low (pH 4.5-6) 2.29 7.51 -121.39 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(4-methoxyphenyl)methyl]-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) 2.29 6.04 -38.5 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.29 4.9 -38.02 2 4 1 38 293.431 8 ↓
Lo Low (pH 4.5-6) 2.29 7.23 -117.87 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(4-methoxyphenyl)methyl]-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) 2.29 6.01 -39.18 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.29 4.91 -38.47 2 4 1 38 293.431 8 ↓
Lo Low (pH 4.5-6) 2.29 7.25 -118.49 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(4-methoxyphenyl)methyl]-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) 2.29 6.58 -39.95 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.29 5.14 -38.57 2 4 1 38 293.431 8 ↓
Lo Low (pH 4.5-6) 2.29 7.47 -119.93 3 4 2 40 294.439 8 ↓

Analogs

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Popular Name: N-[(2-methoxyphenyl)methyl]-N-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(2-methoxyphenyl)methyl]-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) 1.56 5.65 -32.95 2 4 1 35 279.404 8 ↓
Mid Mid (pH 6-8) 1.56 4.73 -37.21 2 4 1 38 279.404 8 ↓
Lo Low (pH 4.5-6) 1.56 7.07 -111 3 4 2 40 280.412 8 ↓

Analogs

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Popular Name: N-[(2-methoxyphenyl)methyl]-N-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(2-methoxyphenyl)methyl]-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) 1.56 5.56 -31.66 2 4 1 35 279.404 8 ↓
Mid Mid (pH 6-8) 1.56 4.54 -36.92 2 4 1 38 279.404 8 ↓
Lo Low (pH 4.5-6) 1.56 6.89 -109.52 3 4 2 40 280.412 8 ↓

Analogs

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Popular Name: N'-[(2-methoxyphenyl)methyl]-N'-methyl-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(2-methoxyphenyl)methyl]-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) 2.24 7.8 -112.96 3 4 2 40 294.439 8 ↓
Hi High (pH 8-9.5) 2.24 6.54 -34.51 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.24 5.45 -36.44 2 4 1 38 293.431 8 ↓

Analogs

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Popular Name: N'-[(2-methoxyphenyl)methyl]-N'-methyl-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(2-methoxyphenyl)methyl]-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) 2.24 7.52 -110.14 3 4 2 40 294.439 8 ↓
Hi High (pH 8-9.5) 2.24 6.33 -32.3 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.24 5.16 -35.78 2 4 1 38 293.431 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(2-methoxyphenyl)methyl]-N'-methyl-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(2-methoxyphenyl)methyl]-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) 2.24 7.33 -109.04 3 4 2 40 294.439 8 ↓
Hi High (pH 8-9.5) 2.24 6.09 -32.54 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.24 4.99 -35.69 2 4 1 38 293.431 8 ↓

Analogs

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Popular Name: N'-[(2-methoxyphenyl)methyl]-N'-methyl-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(2-methoxyphenyl)methyl]-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) 2.24 7.56 -110.9 3 4 2 40 294.439 8 ↓
Hi High (pH 8-9.5) 2.24 6.68 -33.47 2 4 1 35 293.431 8 ↓
Mid Mid (pH 6-8) 2.24 5.22 -35.92 2 4 1 38 293.431 8 ↓

Analogs

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Popular Name: N-[(3-bromophenyl)methyl]-N-methyl-N'-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(3-bromophenyl)methyl]-N-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) 2.34 6.67 -38.93 2 3 1 26 328.274 7 ↓
Hi High (pH 8-9.5) 2.34 4.35 -4.15 1 3 0 24 327.266 7 ↓
Mid Mid (pH 6-8) 2.34 5.78 -38.97 2 3 1 29 328.274 7 ↓

Analogs

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Popular Name: N-[(3-bromophenyl)methyl]-N-methyl-N'-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine N-[(3-bromophenyl)methyl]-N-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) 2.34 6.77 -38.1 2 3 1 26 328.274 7 ↓
Hi High (pH 8-9.5) 2.34 4.43 -3.34 1 3 0 24 327.266 7 ↓
Mid Mid (pH 6-8) 2.34 5.78 -38.3 2 3 1 29 328.274 7 ↓

Analogs

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Popular Name: N'-[(3-bromophenyl)methyl]-N'-methyl-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-bromophenyl)methyl]-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) 3.02 7.56 -40.83 2 3 1 26 342.301 7 ↓
Hi High (pH 8-9.5) 3.02 5.25 -3.62 1 3 0 24 341.293 7 ↓
Mid Mid (pH 6-8) 3.02 6.5 -37.78 2 3 1 29 342.301 7 ↓

Analogs

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Popular Name: N'-[(3-bromophenyl)methyl]-N'-methyl-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-bromophenyl)methyl]-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) 3.02 7.34 -38.53 2 3 1 26 342.301 7 ↓
Hi High (pH 8-9.5) 3.02 5.02 -3.26 1 3 0 24 341.293 7 ↓
Mid Mid (pH 6-8) 3.02 6.2 -37.03 2 3 1 29 342.301 7 ↓

Analogs

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Popular Name: N'-[(3-bromophenyl)methyl]-N'-methyl-N-[(1S)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-bromophenyl)methyl]-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) 3.02 7.33 -39.1 2 3 1 26 342.301 7 ↓
Hi High (pH 8-9.5) 3.02 5.01 -3.45 1 3 0 24 341.293 7 ↓
Mid Mid (pH 6-8) 3.02 6.24 -37.66 2 3 1 29 342.301 7 ↓

Analogs

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Popular Name: N'-[(3-bromophenyl)methyl]-N'-methyl-N-[(1R)-1-[(2R)-tetrahydrofuran-2-yl]ethyl]ethane-1,2-diamine N'-[(3-bromophenyl)methyl]-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) 3.02 7.93 -40.02 2 3 1 26 342.301 7 ↓
Hi High (pH 8-9.5) 3.02 5.6 -2.42 1 3 0 24 341.293 7 ↓
Mid Mid (pH 6-8) 3.02 6.48 -38.05 2 3 1 29 342.301 7 ↓

Parameters Provided:

ring.id = 11988
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 = 11988 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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