UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N'-[(1S)-1-(2-fluorophenyl)ethyl]-N'-methyl-N-[(1S,2R)-2-methylcyclohexyl]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) 4.35 8.66 -40.16 2 2 1 20 293.45 6 ↓
Hi High (pH 8-9.5) 4.35 9.54 -34.93 2 2 1 16 293.45 6 ↓
Lo Low (pH 4.5-6) 4.35 10.57 -121.79 3 2 2 21 294.458 6 ↓

Analogs

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Popular Name: N'-[(1S)-1-(2-fluorophenyl)ethyl]-N'-methyl-N-[(1S,2S)-2-methylcyclohexyl]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) 4.35 8.86 -39.63 2 2 1 20 293.45 6 ↓
Hi High (pH 8-9.5) 4.35 9.57 -34.92 2 2 1 16 293.45 6 ↓
Lo Low (pH 4.5-6) 4.35 10.76 -121.1 3 2 2 21 294.458 6 ↓

Analogs

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Popular Name: N'-[(1S)-1-(2-fluorophenyl)ethyl]-N'-methyl-N-[(1R,2R)-2-methylcyclohexyl]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) 4.35 8.86 -39.63 2 2 1 20 293.45 6 ↓
Hi High (pH 8-9.5) 4.35 9.8 -35.27 2 2 1 16 293.45 6 ↓
Lo Low (pH 4.5-6) 4.35 10.76 -121.14 3 2 2 21 294.458 6 ↓

Analogs

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Popular Name: N'-[(1S)-1-(2-fluorophenyl)ethyl]-N'-methyl-N-[(1R,2S)-2-methylcyclohexyl]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) 4.35 8.67 -40.22 2 2 1 20 293.45 6 ↓
Hi High (pH 8-9.5) 4.35 9.52 -35.12 2 2 1 16 293.45 6 ↓
Lo Low (pH 4.5-6) 4.35 10.58 -121.89 3 2 2 21 294.458 6 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-methyl-N-(p-tolylmethyl)ethane-1,2-diamine N'-cyclohexyl-N-methyl-N-(p-toly…

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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 10.18 -119.34 3 2 2 21 262.441 6 ↓
Mid Mid (pH 6-8) 3.88 7.87 -38.53 2 2 1 20 261.433 6 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(3-fluorophenyl)methyl]-N-methyl-ethane-1,2-diamine N'-cyclohexyl-N-[(3-fluorophenyl…

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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) 3.57 9.57 -124.35 3 2 2 21 266.404 6 ↓
Hi High (pH 8-9.5) 3.57 8.38 -39.53 2 2 1 16 265.396 6 ↓
Mid Mid (pH 6-8) 3.57 7.25 -40.48 2 2 1 20 265.396 6 ↓

Analogs

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Popular Name: N-benzyl-N'-cyclohexyl-N-ethyl-ethane-1,2-diamine N-benzyl-N'-cyclohexyl-N-ethyl-e…

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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) 3.81 10.19 -120.16 3 2 2 21 262.441 7 ↓
Mid Mid (pH 6-8) 3.81 8.1 -37.25 2 2 1 20 261.433 7 ↓

Analogs

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Popular Name: N-[(3-chlorophenyl)methyl]-N'-cyclohexyl-N-methyl-ethane-1,2-diamine N-[(3-chlorophenyl)methyl]-N'-cy…

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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) 4.09 10.03 -123.24 3 2 2 21 282.859 6 ↓
Hi High (pH 8-9.5) 4.09 8.83 -38.56 2 2 1 16 281.851 6 ↓
Mid Mid (pH 6-8) 4.09 7.69 -39.63 2 2 1 20 281.851 6 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(4-methoxyphenyl)methyl]-N-methyl-ethane-1,2-diamine N'-cyclohexyl-N-[(4-methoxypheny…

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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) 3.49 8.82 -123.01 3 3 2 30 278.44 7 ↓
Mid Mid (pH 6-8) 3.49 6.48 -40.73 2 3 1 29 277.432 7 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(2-methoxyphenyl)methyl]-N-methyl-ethane-1,2-diamine N'-cyclohexyl-N-[(2-methoxypheny…

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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) 3.44 9.11 -114.87 3 3 2 30 278.44 7 ↓
Hi High (pH 8-9.5) 3.44 7.93 -32.33 2 3 1 26 277.432 7 ↓
Mid Mid (pH 6-8) 3.44 6.76 -38.1 2 3 1 29 277.432 7 ↓

Analogs

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Popular Name: N-[(3-bromophenyl)methyl]-N'-cyclohexyl-N-methyl-ethane-1,2-diamine N-[(3-bromophenyl)methyl]-N'-cyc…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.22 10.14 -123.3 3 2 2 21 327.31 6 ↓
Hi High (pH 8-9.5) 4.22 8.93 -38.65 2 2 1 16 326.302 6 ↓
Mid Mid (pH 6-8) 4.22 7.8 -39.58 2 2 1 20 326.302 6 ↓

Analogs

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Popular Name: N-[(2-bromophenyl)methyl]-N'-cyclohexyl-N-methyl-ethane-1,2-diamine N-[(2-bromophenyl)methyl]-N'-cyc…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.19 7.97 -37.15 2 2 1 20 326.302 6 ↓
Hi High (pH 8-9.5) 4.19 8.96 -31.87 2 2 1 16 326.302 6 ↓
Lo Low (pH 4.5-6) 4.19 10.13 -113.18 3 2 2 21 327.31 6 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(2-fluorophenyl)methyl]-N-methyl-ethane-1,2-diamine N'-cyclohexyl-N-[(2-fluorophenyl…

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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) 3.55 9.41 -116.59 3 2 2 21 266.404 6 ↓
Hi High (pH 8-9.5) 3.55 8.24 -33.91 2 2 1 16 265.396 6 ↓
Mid Mid (pH 6-8) 3.55 7.09 -38.83 2 2 1 20 265.396 6 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-methyl-N-(o-tolylmethyl)ethane-1,2-diamine N'-cyclohexyl-N-methyl-N-(o-toly…

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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 10.14 -120.67 3 2 2 21 262.441 6 ↓
Hi High (pH 8-9.5) 3.83 8.97 -35.2 2 2 1 16 261.433 6 ↓
Mid Mid (pH 6-8) 3.83 7.91 -39.73 2 2 1 20 261.433 6 ↓

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-N'-cyclohexyl-N-methyl-ethane-1,2-diamine N-[(4-chlorophenyl)methyl]-N'-cy…

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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) 4.11 10.03 -125.36 3 2 2 21 282.859 6 ↓
Hi High (pH 8-9.5) 4.11 8.85 -39.89 2 2 1 16 281.851 6 ↓
Mid Mid (pH 6-8) 4.11 7.71 -40.38 2 2 1 20 281.851 6 ↓

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-N-methyl-ethane-1,2-diamine N-[(2-chlorophenyl)methyl]-N'-cy…

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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) 4.06 10.04 -113.59 3 2 2 21 282.859 6 ↓
Hi High (pH 8-9.5) 4.06 8.86 -32.14 2 2 1 16 281.851 6 ↓
Mid Mid (pH 6-8) 4.06 7.78 -37.15 2 2 1 20 281.851 6 ↓

Analogs

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Popular Name: N-[(4-bromophenyl)methyl]-N'-cyclohexyl-N-methyl-ethane-1,2-diamine N-[(4-bromophenyl)methyl]-N'-cyc…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.24 10.14 -125.78 3 2 2 21 327.31 6 ↓
Hi High (pH 8-9.5) 4.24 8.96 -40.08 2 2 1 16 326.302 6 ↓
Mid Mid (pH 6-8) 4.24 7.82 -40.48 2 2 1 20 326.302 6 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(3-methoxyphenyl)methyl]-N-methyl-ethane-1,2-diamine N'-cyclohexyl-N-[(3-methoxypheny…

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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) 3.46 8.82 -120.51 3 3 2 30 278.44 7 ↓
Hi High (pH 8-9.5) 3.46 7.63 -36.89 2 3 1 26 277.432 7 ↓
Mid Mid (pH 6-8) 3.46 6.48 -39.85 2 3 1 29 277.432 7 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-[(4-fluorophenyl)methyl]-N-methyl-ethane-1,2-diamine N'-cyclohexyl-N-[(4-fluorophenyl…

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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 9.59 -126.62 3 2 2 21 266.404 6 ↓
Hi High (pH 8-9.5) 3.60 8.41 -40.88 2 2 1 16 265.396 6 ↓
Mid Mid (pH 6-8) 3.60 7.26 -41.36 2 2 1 20 265.396 6 ↓

Analogs

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Popular Name: N'-cyclohexyl-N-methyl-N-(m-tolylmethyl)ethane-1,2-diamine N'-cyclohexyl-N-methyl-N-(m-toly…

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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) 3.86 10.19 -119.64 3 2 2 21 262.441 6 ↓
Hi High (pH 8-9.5) 3.86 8.99 -35.45 2 2 1 16 261.433 6 ↓
Mid Mid (pH 6-8) 3.86 7.85 -38.57 2 2 1 20 261.433 6 ↓

Analogs

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Popular Name: N'-benzyl-N-cyclohexyl-N-ethyl-ethane-1,2-diamine N'-benzyl-N-cyclohexyl-N-ethyl-e…

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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) 3.81 9.94 -118.78 3 2 2 21 262.441 7 ↓
Mid Mid (pH 6-8) 3.81 7.94 -40.49 2 2 1 20 261.433 7 ↓
Mid Mid (pH 6-8) 3.81 8.58 -32.86 2 2 1 16 261.433 7 ↓

Analogs

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Popular Name: N'-benzyl-N'-methyl-N-(4-methylcyclohexyl)ethane-1,2-diamine N'-benzyl-N'-methyl-N-(4-methylc…

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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 9.9 -120.91 3 2 2 21 262.441 6 ↓
Mid Mid (pH 6-8) 3.20 7.57 -39.28 2 2 1 20 261.433 6 ↓

Analogs

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Popular Name: N-methyl-N'-(4-methylcyclohexyl)-N-(p-tolylmethyl)ethane-1,2-diamine N-methyl-N'-(4-methylcyclohexyl)…

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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 10.57 -121.07 3 2 2 21 276.468 6 ↓
Mid Mid (pH 6-8) 3.65 8.26 -39.34 2 2 1 20 275.46 6 ↓

Analogs

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Popular Name: N-methyl-N'-[(1R,2S)-2-methylcyclohexyl]-N-(p-tolylmethyl)ethane-1,2-diamine N-methyl-N'-[(1R,2S)-2-methylcyc…

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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) 4.12 10.67 -120.28 3 2 2 21 276.468 6 ↓
Mid Mid (pH 6-8) 4.12 8.35 -38.15 2 2 1 20 275.46 6 ↓

Analogs

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Popular Name: N-methyl-N'-[(1S,2S)-2-methylcyclohexyl]-N-(p-tolylmethyl)ethane-1,2-diamine N-methyl-N'-[(1S,2S)-2-methylcyc…

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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) 4.12 10.85 -119.71 3 2 2 21 276.468 6 ↓
Mid Mid (pH 6-8) 4.12 8.53 -37.71 2 2 1 20 275.46 6 ↓

Analogs

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Popular Name: N-methyl-N'-[(1R,3S)-3-methylcyclohexyl]-N-(p-tolylmethyl)ethane-1,2-diamine N-methyl-N'-[(1R,3S)-3-methylcyc…

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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) 3.89 10.79 -120.64 3 2 2 21 276.468 6 ↓
Mid Mid (pH 6-8) 3.89 8.47 -39.08 2 2 1 20 275.46 6 ↓

Analogs

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Popular Name: N-methyl-N'-[(1S,3S)-3-methylcyclohexyl]-N-(p-tolylmethyl)ethane-1,2-diamine N-methyl-N'-[(1S,3S)-3-methylcyc…

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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) 3.89 10.56 -120.63 3 2 2 21 276.468 6 ↓
Mid Mid (pH 6-8) 3.89 8.23 -38.94 2 2 1 20 275.46 6 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-(4-methylcyclohexyl)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) 3.34 7.87 -41.71 2 2 1 20 279.423 6 ↓
Lo Low (pH 4.5-6) 3.34 10.19 -125.84 3 2 2 21 280.431 6 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1S,2R)-2-methylcyclohexyl]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) 3.81 10.06 -125.77 3 2 2 21 280.431 6 ↓
Hi High (pH 8-9.5) 3.81 9.02 -39.41 2 2 1 16 279.423 6 ↓
Mid Mid (pH 6-8) 3.81 7.73 -40.71 2 2 1 20 279.423 6 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1S,2S)-2-methylcyclohexyl]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) 3.81 10.25 -124.76 3 2 2 21 280.431 6 ↓
Hi High (pH 8-9.5) 3.81 9.07 -39.54 2 2 1 16 279.423 6 ↓
Mid Mid (pH 6-8) 3.81 7.92 -39.63 2 2 1 20 279.423 6 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1R,2R)-2-methylcyclohexyl]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) 3.81 10.25 -124.71 3 2 2 21 280.431 6 ↓
Hi High (pH 8-9.5) 3.81 9.26 -39.74 2 2 1 16 279.423 6 ↓
Mid Mid (pH 6-8) 3.81 7.92 -39.58 2 2 1 20 279.423 6 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1R,2S)-2-methylcyclohexyl]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) 3.81 10.07 -125.8 3 2 2 21 280.431 6 ↓
Hi High (pH 8-9.5) 3.81 9 -39.65 2 2 1 16 279.423 6 ↓
Mid Mid (pH 6-8) 3.81 7.74 -40.83 2 2 1 20 279.423 6 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1S,3R)-3-methylcyclohexyl]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) 3.58 10.18 -126.14 3 2 2 21 280.431 6 ↓
Hi High (pH 8-9.5) 3.58 8.99 -39.33 2 2 1 16 279.423 6 ↓
Mid Mid (pH 6-8) 3.58 7.86 -41.66 2 2 1 20 279.423 6 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1S,3S)-3-methylcyclohexyl]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) 3.58 9.95 -126.14 3 2 2 21 280.431 6 ↓
Hi High (pH 8-9.5) 3.58 8.78 -39.48 2 2 1 16 279.423 6 ↓
Mid Mid (pH 6-8) 3.58 7.62 -41.55 2 2 1 20 279.423 6 ↓

Analogs

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Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1R,3R)-3-methylcyclohexyl]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) 3.58 9.96 -126.14 3 2 2 21 280.431 6 ↓
Hi High (pH 8-9.5) 3.58 8.79 -39.56 2 2 1 16 279.423 6 ↓
Mid Mid (pH 6-8) 3.58 7.63 -41.6 2 2 1 20 279.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(3-fluorophenyl)methyl]-N'-methyl-N-[(1R,3S)-3-methylcyclohexyl]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) 3.58 10.17 -125.66 3 2 2 21 280.431 6 ↓
Hi High (pH 8-9.5) 3.58 9.02 -39.49 2 2 1 16 279.423 6 ↓
Mid Mid (pH 6-8) 3.58 7.84 -41.07 2 2 1 20 279.423 6 ↓

Analogs

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Popular Name: N-benzyl-N-ethyl-N'-(4-methylcyclohexyl)ethane-1,2-diamine N-benzyl-N-ethyl-N'-(4-methylcyc…

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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 10.59 -122.05 3 2 2 21 276.468 7 ↓
Mid Mid (pH 6-8) 3.58 8.48 -38.01 2 2 1 20 275.46 7 ↓

Analogs

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Popular Name: N-benzyl-N-ethyl-N'-[(1R,2S)-2-methylcyclohexyl]ethane-1,2-diamine N-benzyl-N-ethyl-N'-[(1R,2S)-2-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) 4.05 10.67 -121.25 3 2 2 21 276.468 7 ↓
Mid Mid (pH 6-8) 4.05 8.57 -36.98 2 2 1 20 275.46 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-N'-[(1S,2S)-2-methylcyclohexyl]ethane-1,2-diamine N-benzyl-N-ethyl-N'-[(1S,2S)-2-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) 4.05 10.89 -114.57 3 2 2 21 276.468 7 ↓
Mid Mid (pH 6-8) 4.05 8.75 -36.21 2 2 1 20 275.46 7 ↓

Analogs

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Popular Name: N-benzyl-N-ethyl-N'-[(1R,3S)-3-methylcyclohexyl]ethane-1,2-diamine N-benzyl-N-ethyl-N'-[(1R,3S)-3-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) 3.81 10.82 -115.58 3 2 2 21 276.468 7 ↓
Mid Mid (pH 6-8) 3.81 8.68 -37.67 2 2 1 20 275.46 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-ethyl-N'-[(1S,3S)-3-methylcyclohexyl]ethane-1,2-diamine N-benzyl-N-ethyl-N'-[(1S,3S)-3-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) 3.81 10.59 -115.72 3 2 2 21 276.468 7 ↓
Mid Mid (pH 6-8) 3.81 8.45 -37.54 2 2 1 20 275.46 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-benzyl-N-methyl-N-[(1S,3R)-3-methylcyclohexyl]ethane-1,2-diamine N'-benzyl-N-methyl-N-[(1S,3R)-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) 3.44 7.92 -39.7 2 2 1 20 261.433 6 ↓
Mid Mid (pH 6-8) 3.44 10.19 -120.05 3 2 2 21 262.441 6 ↓
Mid Mid (pH 6-8) 3.44 8.83 -34.58 2 2 1 16 261.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-benzyl-N-methyl-N-[(1S,3S)-3-methylcyclohexyl]ethane-1,2-diamine N'-benzyl-N-methyl-N-[(1S,3S)-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) 3.44 7.68 -39.72 2 2 1 20 261.433 6 ↓
Mid Mid (pH 6-8) 3.44 9.96 -120.17 3 2 2 21 262.441 6 ↓
Mid Mid (pH 6-8) 3.44 8.6 -34.53 2 2 1 16 261.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-benzyl-N-methyl-N-[(1R,3R)-3-methylcyclohexyl]ethane-1,2-diamine N'-benzyl-N-methyl-N-[(1R,3R)-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) 3.44 7.47 -39.68 2 2 1 20 261.433 6 ↓
Mid Mid (pH 6-8) 3.44 8.59 -34.43 2 2 1 16 261.433 6 ↓
Mid Mid (pH 6-8) 3.44 9.95 -120.13 3 2 2 21 262.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-benzyl-N-methyl-N-[(1R,3S)-3-methylcyclohexyl]ethane-1,2-diamine N'-benzyl-N-methyl-N-[(1R,3S)-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) 3.44 7.92 -39.7 2 2 1 20 261.433 6 ↓
Mid Mid (pH 6-8) 3.44 10.19 -120.09 3 2 2 21 262.441 6 ↓
Mid Mid (pH 6-8) 3.44 8.83 -34.67 2 2 1 16 261.433 6 ↓

Analogs

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Popular Name: N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-(4-methylcyclohexyl)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) 3.26 9.2 -124.77 3 3 2 30 292.467 7 ↓
Mid Mid (pH 6-8) 3.26 6.87 -41.53 2 3 1 29 291.459 7 ↓

Analogs

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Popular Name: N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-[(1S,2R)-2-methylcyclohexyl]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) 3.73 9.29 -124 3 3 2 30 292.467 7 ↓
Mid Mid (pH 6-8) 3.73 6.96 -40.4 2 3 1 29 291.459 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-[(1S,2S)-2-methylcyclohexyl]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) 3.73 9.48 -123.34 3 3 2 30 292.467 7 ↓
Mid Mid (pH 6-8) 3.73 7.16 -39.82 2 3 1 29 291.459 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-[(1R,2R)-2-methylcyclohexyl]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) 3.73 9.48 -123.33 3 3 2 30 292.467 7 ↓
Mid Mid (pH 6-8) 3.73 7.16 -39.82 2 3 1 29 291.459 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-[(1R,2S)-2-methylcyclohexyl]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) 3.73 9.3 -123.94 3 3 2 30 292.467 7 ↓
Mid Mid (pH 6-8) 3.73 6.97 -40.3 2 3 1 29 291.459 7 ↓

Parameters Provided:

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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 = 11964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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