UCSF
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Analogs

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Popular Name: 2-[[(1R,2R,5R)-2-(aminomethyl)-5-tert-butyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2R,5R)-2-(aminomethyl)-5…

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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) 2.22 3.99 -45.02 4 4 1 60 296.479 6 ↓

Analogs

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Popular Name: 2-[[(1R,2R,5S)-2-(aminomethyl)-5-tert-butyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2R,5S)-2-(aminomethyl)-5…

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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) 2.22 4.09 -46.37 4 4 1 60 296.479 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S,5R)-2-(aminomethyl)-5-tert-butyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2S,5R)-2-(aminomethyl)-5…

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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) 2.22 4.05 -48.2 4 4 1 60 296.479 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S,5S)-2-(aminomethyl)-5-tert-butyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2S,5S)-2-(aminomethyl)-5…

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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) 2.22 4.44 -51.98 4 4 1 60 296.479 6 ↓

Analogs

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Popular Name: 2-[[(1R,2R)-2-(aminomethyl)cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2R)-2-(aminomethyl)cyclo…

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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) 0.89 3.76 -113.16 5 4 2 61 241.379 5 ↓
Hi High (pH 8-9.5) 0.89 2 -48.05 4 4 1 60 240.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,2R)-2-(aminomethyl)cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1S,2R)-2-(aminomethyl)cyclo…

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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) 0.89 3.77 -109.64 5 4 2 61 241.379 5 ↓
Hi High (pH 8-9.5) 0.89 2.07 -43.96 4 4 1 60 240.371 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,5R)-2-(aminomethyl)-5-methyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2R,5R)-2-(aminomethyl)-5…

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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) 0.90 4.37 -114.97 5 4 2 61 255.406 5 ↓
Hi High (pH 8-9.5) 0.90 2.58 -48.16 4 4 1 60 254.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,5S)-2-(aminomethyl)-5-methyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2R,5S)-2-(aminomethyl)-5…

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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) 0.90 3.5 -116.78 5 4 2 61 255.406 5 ↓
Hi High (pH 8-9.5) 0.90 2.78 -52.29 4 4 1 60 254.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S,5R)-2-(aminomethyl)-5-methyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2S,5R)-2-(aminomethyl)-5…

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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) 0.90 4.37 -111.44 5 4 2 61 255.406 5 ↓
Hi High (pH 8-9.5) 0.90 2.63 -44.35 4 4 1 60 254.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S,5S)-2-(aminomethyl)-5-methyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2S,5S)-2-(aminomethyl)-5…

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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) 0.90 4.14 -111.1 5 4 2 61 255.406 5 ↓
Hi High (pH 8-9.5) 0.90 2.39 -44.49 4 4 1 60 254.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,5R)-2-(aminomethyl)-5-ethyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2R,5R)-2-(aminomethyl)-5…

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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) 1.58 5.02 -110.72 5 4 2 61 269.433 6 ↓
Hi High (pH 8-9.5) 1.58 3.24 -44.22 4 4 1 60 268.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,5S)-2-(aminomethyl)-5-ethyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2R,5S)-2-(aminomethyl)-5…

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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) 1.58 4.14 -117.58 5 4 2 61 269.433 6 ↓
Hi High (pH 8-9.5) 1.58 3.42 -52.18 4 4 1 60 268.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S,5R)-2-(aminomethyl)-5-ethyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2S,5R)-2-(aminomethyl)-5…

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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) 1.58 5.02 -112.21 5 4 2 61 269.433 6 ↓
Hi High (pH 8-9.5) 1.58 3.28 -44.49 4 4 1 60 268.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S,5S)-2-(aminomethyl)-5-ethyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2S,5S)-2-(aminomethyl)-5…

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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) 1.58 4.76 -112.51 5 4 2 61 269.433 6 ↓
Hi High (pH 8-9.5) 1.58 3.01 -44.87 4 4 1 60 268.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,5R)-2-(aminomethyl)-5-propyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2R,5R)-2-(aminomethyl)-5…

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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) 2.14 4 -44.36 4 4 1 60 282.452 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R,5S)-2-(aminomethyl)-5-propyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2R,5S)-2-(aminomethyl)-5…

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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) 2.14 4.13 -45.93 4 4 1 60 282.452 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S,5R)-2-(aminomethyl)-5-propyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2S,5R)-2-(aminomethyl)-5…

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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) 2.14 4.06 -47.76 4 4 1 60 282.452 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S,5S)-2-(aminomethyl)-5-propyl-cyclohexyl]-methyl-amino]-N-cyclopropyl-acetamide 2-[[(1R,2S,5S)-2-(aminomethyl)-5…

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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) 2.14 3.78 -44.97 4 4 1 60 282.452 7 ↓

Analogs

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Popular Name: 2-[[(1S,2R)-2-cyanocyclohexyl]amino]-N-cyclopropyl-acetamide 2-[[(1S,2R)-2-cyanocyclohexyl]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) 1.63 4.08 -52.57 3 4 1 69 222.312 4 ↓
Hi High (pH 8-9.5) 1.63 3.01 -15.71 2 4 0 65 221.304 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2R)-2-cyanocyclohexyl]amino]-N-cyclopropyl-acetamide 2-[[(1R,2R)-2-cyanocyclohexyl]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) 1.63 4.3 -47.16 3 4 1 69 222.312 4 ↓
Hi High (pH 8-9.5) 1.63 3.29 -12.1 2 4 0 65 221.304 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S,2S)-2-cyanocyclohexyl]amino]-N-cyclopropyl-acetamide 2-[[(1S,2S)-2-cyanocyclohexyl]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) 1.63 4.3 -47.19 3 4 1 69 222.312 4 ↓
Hi High (pH 8-9.5) 1.63 3.11 -10.66 2 4 0 65 221.304 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R,2S)-2-cyanocyclohexyl]amino]-N-cyclopropyl-acetamide 2-[[(1R,2S)-2-cyanocyclohexyl]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) 1.63 4.08 -52.63 3 4 1 69 222.312 4 ↓
Hi High (pH 8-9.5) 1.63 2.98 -14.64 2 4 0 65 221.304 4 ↓

Analogs

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Popular Name: N-cyclopropyl-2-[[(1S,3R)-3-methoxycyclohexyl]amino]acetamide N-cyclopropyl-2-[[(1S,3R)-3-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) 1.21 3.08 -43.04 3 4 1 55 227.328 5 ↓
Hi High (pH 8-9.5) 1.21 1.88 -8.6 2 4 0 50 226.32 5 ↓

Analogs

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Popular Name: N-cyclopropyl-2-[[(1S,3S)-3-methoxycyclohexyl]amino]acetamide N-cyclopropyl-2-[[(1S,3S)-3-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) 1.21 3.21 -38.81 3 4 1 55 227.328 5 ↓
Hi High (pH 8-9.5) 1.21 2.03 -6.88 2 4 0 50 226.32 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-[[(1R,3R)-3-methoxycyclohexyl]amino]acetamide N-cyclopropyl-2-[[(1R,3R)-3-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) 1.21 3.22 -38.83 3 4 1 55 227.328 5 ↓
Hi High (pH 8-9.5) 1.21 2.04 -7.1 2 4 0 50 226.32 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-[[(1R,3S)-3-methoxycyclohexyl]amino]acetamide N-cyclopropyl-2-[[(1R,3S)-3-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) 1.21 3.08 -43.1 3 4 1 55 227.328 5 ↓
Hi High (pH 8-9.5) 1.21 1.9 -8.87 2 4 0 50 226.32 5 ↓

Analogs

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Popular Name: (2S)-N-cyclopropyl-2-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]propanamide (2S)-N-cyclopropyl-2-[[(1S,2R,4R…

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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) 2.05 6.08 -34.66 3 3 1 46 239.383 4 ↓
Hi High (pH 8-9.5) 2.05 5.42 -6.79 2 3 0 41 238.375 4 ↓

Analogs

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Popular Name: (2S)-N-cyclopropyl-2-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]propanamide (2S)-N-cyclopropyl-2-[[(1S,2R,4S…

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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) 2.05 5.66 -36 3 3 1 46 239.383 4 ↓
Hi High (pH 8-9.5) 2.05 4.82 -6.65 2 3 0 41 238.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-2-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]propanamide (2S)-N-cyclopropyl-2-[[(1R,2R,4R…

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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) 2.05 5.85 -36.71 3 3 1 46 239.383 4 ↓
Hi High (pH 8-9.5) 2.05 5.04 -7.01 2 3 0 41 238.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-2-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]propanamide (2S)-N-cyclopropyl-2-[[(1R,2R,4S…

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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) 2.05 5.62 -36.62 3 3 1 46 239.383 4 ↓
Hi High (pH 8-9.5) 2.05 4.82 -7.01 2 3 0 41 238.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-[[(1R,2S,4S)-2,4-dimethylcyclohexyl]amino]-N-ethyl-acetamide N-cyclopropyl-2-[[(1R,2S,4S)-2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 8.07 -37.88 2 3 1 37 253.41 5 ↓
Hi High (pH 8-9.5) 2.34 7.23 -6.22 1 3 0 32 252.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-[[(1S,2S,4S)-2,4-dimethylcyclohexyl]amino]-N-ethyl-acetamide N-cyclopropyl-2-[[(1S,2S,4S)-2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 7.84 -38.6 2 3 1 37 253.41 5 ↓
Hi High (pH 8-9.5) 2.34 6.87 -6.21 1 3 0 32 252.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-[[(1R,2S,4R)-2,4-dimethylcyclohexyl]amino]-N-ethyl-acetamide N-cyclopropyl-2-[[(1R,2S,4R)-2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 7.62 -39.17 2 3 1 37 253.41 5 ↓
Hi High (pH 8-9.5) 2.34 6.61 -6.09 1 3 0 32 252.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-N-ethyl-acetamide N-cyclopropyl-2-[[(1S,2S,4R)-2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 7.62 -38.7 2 3 1 37 253.41 5 ↓
Hi High (pH 8-9.5) 2.34 6.64 -6.15 1 3 0 32 252.402 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]-N-methyl-acetamide N-cyclopropyl-2-[[(1S,2R,4R)-2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 7.2 -38.57 2 3 1 37 239.383 4 ↓
Hi High (pH 8-9.5) 1.97 6.4 -7.03 1 3 0 32 238.375 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]-N-methyl-acetamide N-cyclopropyl-2-[[(1S,2R,4S)-2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 6.78 -39.85 2 3 1 37 239.383 4 ↓
Hi High (pH 8-9.5) 1.97 5.77 -6.88 1 3 0 32 238.375 4 ↓

Analogs

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Popular Name: N-cyclopropyl-2-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]-N-methyl-acetamide N-cyclopropyl-2-[[(1R,2R,4R)-2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 6.99 -39.3 2 3 1 37 239.383 4 ↓
Hi High (pH 8-9.5) 1.97 6.03 -6.99 1 3 0 32 238.375 4 ↓

Analogs

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Popular Name: N-cyclopropyl-2-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]-N-methyl-acetamide N-cyclopropyl-2-[[(1R,2R,4S)-2,4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 6.76 -39.39 2 3 1 37 239.383 4 ↓
Hi High (pH 8-9.5) 1.97 5.81 -6.91 1 3 0 32 238.375 4 ↓

Analogs

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Popular Name: 2-[cyclohexyl(methyl)amino]-N-cyclopropyl-N-methyl-acetamide 2-[cyclohexyl(methyl)amino]-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) 1.96 7.6 -35.24 1 3 1 25 225.356 4 ↓
Hi High (pH 8-9.5) 1.96 5.17 -7.39 0 3 0 24 224.348 4 ↓

Analogs

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Popular Name: 2-[3-aminopropyl(cyclohexyl)amino]-N-cyclopropyl-N-ethyl-acetamide 2-[3-aminopropyl(cyclohexyl)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) 1.42 4.89 -42.64 3 4 1 51 282.452 8 ↓
Mid Mid (pH 6-8) 1.42 6.31 -35.77 3 4 1 51 282.452 8 ↓

Analogs

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Popular Name: 2-(cyclohexylamino)-N-cyclopropyl-N-ethyl-acetamide 2-(cyclohexylamino)-N-cyclopropy…

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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) 2.10 6.56 -38.79 2 3 1 37 225.356 5 ↓
Hi High (pH 8-9.5) 2.10 5.32 -6.97 1 3 0 32 224.348 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N-ethyl-2-[[(1R,2S)-2-methylcyclohexyl]amino]acetamide N-cyclopropyl-N-ethyl-2-[[(1R,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) 2.34 7.03 -38.53 2 3 1 37 239.383 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N-ethyl-2-[[(1S,2S)-2-methylcyclohexyl]amino]acetamide N-cyclopropyl-N-ethyl-2-[[(1S,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) 2.34 7.23 -38.01 2 3 1 37 239.383 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N-ethyl-2-[[(1R,2R)-2-methylcyclohexyl]amino]acetamide N-cyclopropyl-N-ethyl-2-[[(1R,2R…

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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 7.22 -38 2 3 1 37 239.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-ethyl-2-[[(1S,2R)-2-methylcyclohexyl]amino]acetamide N-cyclopropyl-N-ethyl-2-[[(1S,2R…

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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 7.05 -38.58 2 3 1 37 239.383 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N-ethyl-2-[[(1R,3S)-3-methylcyclohexyl]amino]acetamide N-cyclopropyl-N-ethyl-2-[[(1R,3S…

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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) 2.10 7.16 -39.48 2 3 1 37 239.383 5 ↓
Hi High (pH 8-9.5) 2.10 5.9 -6.84 1 3 0 32 238.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-ethyl-2-[[(1S,3S)-3-methylcyclohexyl]amino]acetamide N-cyclopropyl-N-ethyl-2-[[(1S,3S…

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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) 2.10 6.93 -39.07 2 3 1 37 239.383 5 ↓
Hi High (pH 8-9.5) 2.10 5.7 -7 1 3 0 32 238.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-ethyl-2-[[(1R,3R)-3-methylcyclohexyl]amino]acetamide N-cyclopropyl-N-ethyl-2-[[(1R,3R…

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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) 2.10 6.96 -39.21 2 3 1 37 239.383 5 ↓
Hi High (pH 8-9.5) 2.10 5.72 -6.75 1 3 0 32 238.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-N-ethyl-2-[[(1S,3R)-3-methylcyclohexyl]amino]acetamide N-cyclopropyl-N-ethyl-2-[[(1S,3R…

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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) 2.10 7.16 -39.47 2 3 1 37 239.383 5 ↓
Hi High (pH 8-9.5) 2.10 5.93 -6.89 1 3 0 32 238.375 5 ↓

Analogs

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Popular Name: 4-[[2-[cyclopropyl(ethyl)amino]-2-oxo-ethyl]amino]cyclohexanecarboxamide 4-[[2-[cyclopropyl(ethyl)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) 0.22 3.09 -42.54 4 5 1 80 268.381 6 ↓
Hi High (pH 8-9.5) 0.22 1.82 -15.05 3 5 0 75 267.373 6 ↓

Parameters Provided:

ring.id = 29677
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 = 29677 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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