UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N,4,6-trimethyl-pyridin-2-amine 3-[(cyclopropylamino)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) 2.09 8.33 -90.85 3 4 2 43 279.428 8 ↓
Hi High (pH 8-9.5) 2.09 7.03 -24.32 2 4 1 39 278.42 8 ↓
Hi High (pH 8-9.5) 2.09 7.87 -41.75 2 4 1 42 278.42 8 ↓

Analogs

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Popular Name: 5-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-pyridin-2-amine 5-[(cyclopropylamino)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) 1.32 6.58 -39.53 2 4 1 42 250.366 8 ↓
Mid Mid (pH 6-8) 1.32 6.91 -97.11 3 4 2 43 251.374 8 ↓

Analogs

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Popular Name: 5-bromo-3-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-pyridin-2-amine 5-bromo-3-[(cyclopropylamino)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) 2.23 7.24 -43.04 2 4 1 42 329.262 8 ↓
Hi High (pH 8-9.5) 2.23 5.91 -5.01 1 4 0 37 328.254 8 ↓

Analogs

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Popular Name: 3-chloro-5-[(cyclopropylamino)methyl]-N-(3-methoxypropyl)-N-methyl-pyridin-2-amine 3-chloro-5-[(cyclopropylamino)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) 1.93 7.12 -43.66 2 4 1 42 284.811 8 ↓
Hi High (pH 8-9.5) 1.93 5.83 -5.4 1 4 0 37 283.803 8 ↓

Analogs

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Popular Name: 3-[(cyclopropylamino)methyl]-N-ethyl-N-[(1S)-2-methoxy-1-methyl-ethyl]-4,6-dimethyl-pyridin-2-amine 3-[(cyclopropylamino)methyl]-N-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) 2.52 9.31 -87.49 3 4 2 43 293.455 8 ↓
Hi High (pH 8-9.5) 2.52 8.85 -37.56 2 4 1 42 292.447 8 ↓

Analogs

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Popular Name: 3-[(cyclopropylamino)methyl]-N-ethyl-N-[(1R)-2-methoxy-1-methyl-ethyl]-4,6-dimethyl-pyridin-2-amine 3-[(cyclopropylamino)methyl]-N-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) 2.52 9.18 -88.22 3 4 2 43 293.455 8 ↓
Hi High (pH 8-9.5) 2.52 8.74 -38.4 2 4 1 42 292.447 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(cyclopropylamino)methyl]-N-ethyl-N-[(1S)-2-methoxy-1-methyl-ethyl]pyridin-2-amine 5-[(cyclopropylamino)methyl]-N-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) 1.76 7.67 -37.62 2 4 1 42 264.393 8 ↓
Mid Mid (pH 6-8) 1.76 7.97 -96.15 3 4 2 43 265.401 8 ↓

Analogs

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Popular Name: 5-[(cyclopropylamino)methyl]-N-ethyl-N-[(1R)-2-methoxy-1-methyl-ethyl]pyridin-2-amine 5-[(cyclopropylamino)methyl]-N-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) 1.76 7.55 -37.77 2 4 1 42 264.393 8 ↓
Mid Mid (pH 6-8) 1.76 7.85 -96.1 3 4 2 43 265.401 8 ↓

Analogs

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Popular Name: 5-bromo-3-[(cyclopropylamino)methyl]-N-ethyl-N-[(1S)-2-methoxy-1-methyl-ethyl]pyridin-2-amine 5-bromo-3-[(cyclopropylamino)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) 2.66 8.14 -39.09 2 4 1 42 343.289 8 ↓

Analogs

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Popular Name: 5-bromo-3-[(cyclopropylamino)methyl]-N-ethyl-N-[(1R)-2-methoxy-1-methyl-ethyl]pyridin-2-amine 5-bromo-3-[(cyclopropylamino)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) 2.66 8.22 -38.33 2 4 1 42 343.289 8 ↓

Analogs

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Popular Name: 3-chloro-5-[(cyclopropylamino)methyl]-N-isobutyl-N-(2-methoxyethyl)pyridin-2-amine 3-chloro-5-[(cyclopropylamino)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.78 9.17 -40.37 2 4 1 42 312.865 9 ↓

Analogs

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Popular Name: 5-[(cyclopropylamino)methyl]-N-isobutyl-N-(2-methoxyethyl)pyridin-2-amine 5-[(cyclopropylamino)methyl]-N-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 7.96 -37.02 2 4 1 42 278.42 9 ↓
Mid Mid (pH 6-8) 2.18 8.66 -92.69 3 4 2 43 279.428 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-3-[(cyclopropylamino)methyl]-N-isobutyl-N-(2-methoxyethyl)pyridin-2-amine 5-bromo-3-[(cyclopropylamino)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 9.21 -38.43 2 4 1 42 357.316 9 ↓

Analogs

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Popular Name: 3-[(cyclopropylamino)methyl]-N-[(1S)-2-methoxy-1-methyl-ethyl]-N-methyl-pyridin-2-amine 3-[(cyclopropylamino)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) 1.33 6.74 -38.14 2 4 1 42 250.366 7 ↓
Mid Mid (pH 6-8) 1.33 7.19 -91.88 3 4 2 43 251.374 7 ↓

Analogs

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Popular Name: 3-[(cyclopropylamino)methyl]-N-[(1R)-2-methoxy-1-methyl-ethyl]-N-methyl-pyridin-2-amine 3-[(cyclopropylamino)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) 1.33 6.56 -37.62 2 4 1 42 250.366 7 ↓
Mid Mid (pH 6-8) 1.33 7.06 -91.42 3 4 2 43 251.374 7 ↓

Analogs

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Popular Name: (1R)-N-cyclopropyl-N-ethyl-1-(3-pyridyl)ethane-1,2-diamine (1R)-N-cyclopropyl-N-ethyl-1-(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) 0.23 4.2 -28.52 3 3 1 43 206.313 5 ↓
Hi High (pH 8-9.5) 0.23 2.01 -3.78 2 3 0 42 205.305 5 ↓
Mid Mid (pH 6-8) 0.23 2.23 -48.88 3 3 1 44 206.313 5 ↓

Analogs

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Popular Name: (1S)-N-cyclopropyl-N-ethyl-1-(3-pyridyl)ethane-1,2-diamine (1S)-N-cyclopropyl-N-ethyl-1-(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) 0.23 4.48 -29.44 3 3 1 43 206.313 5 ↓
Hi High (pH 8-9.5) 0.23 1.61 -3.52 2 3 0 42 205.305 5 ↓
Mid Mid (pH 6-8) 0.23 2.2 -46.6 3 3 1 44 206.313 5 ↓

Analogs

42763826
42763826
42763847
42763847
42763868
42763868
13798250
13798250

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Popular Name: N-[(6-chloro-3-pyridyl)methyl]-N-ethyl-cyclopropanamine N-[(6-chloro-3-pyridyl)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) 2.27 7.08 -38.77 1 2 1 17 211.716 4 ↓

Analogs

23363450
23363450

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Popular Name: (1R)-N-cyclopropyl-N-methyl-1-(3-pyridyl)ethane-1,2-diamine (1R)-N-cyclopropyl-N-methyl-1-(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) -0.14 1.8 -47.07 3 3 1 44 192.286 4 ↓
Mid Mid (pH 6-8) -0.14 3.07 -32.31 3 3 1 43 192.286 4 ↓
Mid Mid (pH 6-8) -0.14 3.46 -123.33 4 3 2 45 193.294 4 ↓

Analogs

23363450
23363450

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Popular Name: (1S)-N-cyclopropyl-N-methyl-1-(3-pyridyl)ethane-1,2-diamine (1S)-N-cyclopropyl-N-methyl-1-(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) -0.14 1.81 -46.81 3 3 1 44 192.286 4 ↓
Mid Mid (pH 6-8) -0.14 3.95 -30.43 3 3 1 43 192.286 4 ↓
Mid Mid (pH 6-8) -0.14 3.53 -123.18 4 3 2 45 193.294 4 ↓

Analogs

42763826
42763826
42763847
42763847
42763868
42763868
13798250
13798250

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Popular Name: N-[(6-chloropyridin-3-yl)methyl]-N-methylcyclopropanamine N-[(6-chloropyridin-3-yl)methyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 6.46 -39.69 1 2 1 17 197.689 3 ↓

Analogs

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Popular Name: (1R)-N-cyclopropyl-N-propyl-1-(3-pyridyl)ethane-1,2-diamine (1R)-N-cyclopropyl-N-propyl-1-(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) 0.74 4.96 -28.83 3 3 1 43 220.34 6 ↓
Hi High (pH 8-9.5) 0.74 3.17 -3.22 2 3 0 42 219.332 6 ↓
Mid Mid (pH 6-8) 0.74 2.99 -49.36 3 3 1 44 220.34 6 ↓

Analogs

23363450
23363450

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Popular Name: (1S)-N-cyclopropyl-N-propyl-1-(3-pyridyl)ethane-1,2-diamine (1S)-N-cyclopropyl-N-propyl-1-(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) 0.74 5.62 -30.05 3 3 1 43 220.34 6 ↓
Hi High (pH 8-9.5) 0.74 2.94 -3.66 2 3 0 42 219.332 6 ↓
Mid Mid (pH 6-8) 0.74 3.19 -47.73 3 3 1 44 220.34 6 ↓

Analogs

42763826
42763826

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Popular Name: N-[(6-chloro-3-pyridyl)methyl]-N-propyl-cyclopropanamine N-[(6-chloro-3-pyridyl)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) 2.77 7.88 -39.22 1 2 1 17 225.743 5 ↓

Analogs

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Popular Name: (2R)-3-chloro-N-cyclopropyl-2-methyl-N-(3-pyridylmethyl)propanamide (2R)-3-chloro-N-cyclopropyl-2-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) 1.54 7.01 -8.26 0 3 0 33 252.745 5 ↓
Lo Low (pH 4.5-6) 1.54 7.46 -42.3 1 3 1 34 253.753 5 ↓

Analogs

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Popular Name: (2S)-3-chloro-N-cyclopropyl-2-methyl-N-(3-pyridylmethyl)propanamide (2S)-3-chloro-N-cyclopropyl-2-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) 1.54 6.73 -7.1 0 3 0 33 252.745 5 ↓
Lo Low (pH 4.5-6) 1.54 7.19 -36.88 1 3 1 34 253.753 5 ↓

Analogs

43604868
43604868

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Popular Name: N-cyclopropyl-3-(ethylamino)-N-(3-pyridylmethyl)propanamide N-cyclopropyl-3-(ethylamino)-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) 0.27 5.98 -43.56 2 4 1 50 248.35 7 ↓
Lo Low (pH 4.5-6) 0.27 6.44 -86.72 3 4 2 51 249.358 7 ↓

Analogs

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Popular Name: N-cyclopropyl-2-(ethylamino)-2-methyl-N-(3-pyridylmethyl)propanamide N-cyclopropyl-2-(ethylamino)-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) 1.16 5.87 -37.85 2 4 1 50 262.377 6 ↓
Hi High (pH 8-9.5) 1.16 5.6 -5.67 1 4 0 45 261.369 6 ↓
Lo Low (pH 4.5-6) 1.16 6.34 -88.87 3 4 2 51 263.385 6 ↓

Analogs

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Popular Name: N-cyclopropyl-2-methyl-2-(methylamino)-N-(3-pyridylmethyl)propanamide N-cyclopropyl-2-methyl-2-(methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.79 5.03 -39.83 2 4 1 50 248.35 5 ↓
Hi High (pH 8-9.5) 0.79 5.27 -6.1 1 4 0 45 247.342 5 ↓
Lo Low (pH 4.5-6) 0.79 5.5 -90.54 3 4 2 51 249.358 5 ↓

Analogs

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Popular Name: (2S)-2-bromo-N-cyclopropyl-N-(3-pyridylmethyl)butanamide (2S)-2-bromo-N-cyclopropyl-N-(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) 1.79 7.3 -9.06 0 3 0 33 297.196 5 ↓
Lo Low (pH 4.5-6) 1.79 7.76 -44.33 1 3 1 34 298.204 5 ↓

Analogs

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Popular Name: (2R)-2-bromo-N-cyclopropyl-N-(3-pyridylmethyl)butanamide (2R)-2-bromo-N-cyclopropyl-N-(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) 1.79 7.24 -9.37 0 3 0 33 297.196 5 ↓
Lo Low (pH 4.5-6) 1.79 7.71 -41.69 1 3 1 34 298.204 5 ↓

Analogs

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Popular Name: N-[(5-fluoro-3-pyridyl)methyl]cyclopropanamine N-[(5-fluoro-3-pyridyl)methyl]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) 0.94 4.26 -42.18 2 2 1 29 167.207 3 ↓
Hi High (pH 8-9.5) 0.94 2.97 -3.17 1 2 0 25 166.199 3 ↓

Analogs

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Popular Name: (6-Bromo-pyridin-3-ylmethyl)-cyclopropyl-amine (6-Bromo-pyridin-3-ylmethyl)-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) 1.78 4.69 -44.26 2 2 1 29 228.113 3 ↓
Hi High (pH 8-9.5) 1.78 3.4 -4.4 1 2 0 25 227.105 3 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.70 5.66 -9.17 1 6 0 72 333.432 7 ↓
Lo Low (pH 4.5-6) 3.70 6.14 -42.62 2 6 1 73 334.44 7 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.70 5.89 -9.71 1 6 0 72 333.432 7 ↓
Lo Low (pH 4.5-6) 3.70 6.34 -40.13 2 6 1 73 334.44 7 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.70 6.48 -9.06 1 6 0 72 333.432 7 ↓
Lo Low (pH 4.5-6) 3.70 6.92 -39.62 2 6 1 73 334.44 7 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.70 5.65 -8.77 1 6 0 72 333.432 7 ↓
Lo Low (pH 4.5-6) 3.70 6.13 -42.9 2 6 1 73 334.44 7 ↓

Analogs

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Popular Name: N-(dimethylsulfamoyl)-N-(3-pyridylmethyl)cyclopropanamine N-(dimethylsulfamoyl)-N-(3-pyrid…

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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) 0.25 3.1 -10.05 0 5 0 54 255.343 5 ↓
Lo Low (pH 4.5-6) 0.25 3.56 -38.62 1 5 1 55 256.351 5 ↓

Analogs

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Popular Name: 3-[(cyclopropylamino)methyl]pyridin-2-amine 3-[(cyclopropylamino)methyl]pyri…

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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) 0.40 3.11 -37.77 4 3 1 56 164.232 3 ↓
Hi High (pH 8-9.5) 0.40 1.8 -4.09 3 3 0 51 163.224 3 ↓
Mid Mid (pH 6-8) 0.40 3.58 -93.45 5 3 2 57 165.24 3 ↓

Analogs

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Popular Name: 3-[(cyclopropylamino)methyl]pyridin-4-amine 3-[(cyclopropylamino)methyl]pyri…

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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) 0.04 2.65 -94.66 5 3 2 57 165.24 3 ↓
Hi High (pH 8-9.5) 0.04 2.19 -38.09 4 3 1 56 164.232 3 ↓
Hi High (pH 8-9.5) 0.04 1.33 -29.41 4 3 1 52 164.232 3 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 1.80 9.04 -13.52 0 6 0 63 347.459 9 ↓
Lo Low (pH 4.5-6) 1.80 9.5 -43.74 1 6 1 64 348.467 9 ↓

Analogs

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Popular Name: 3-[(cyclopropylamino)methyl]-4-methyl-pyridin-2-amine 3-[(cyclopropylamino)methyl]-4-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) 0.77 4.05 -91.73 5 3 2 57 179.267 3 ↓
Hi High (pH 8-9.5) 0.77 2.76 -27.62 4 3 1 52 178.259 3 ↓
Hi High (pH 8-9.5) 0.77 2.28 -4.16 3 3 0 51 177.251 3 ↓

Analogs

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Popular Name: 3-[(cyclopropylamino)methyl]-5-methyl-pyridin-2-amine 3-[(cyclopropylamino)methyl]-5-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) 0.83 3.82 -37.66 4 3 1 56 178.259 3 ↓
Hi High (pH 8-9.5) 0.83 2.42 -3.66 3 3 0 51 177.251 3 ↓
Mid Mid (pH 6-8) 0.83 4.22 -93.59 5 3 2 57 179.267 3 ↓

Analogs

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Popular Name: 5-chloro-3-[(cyclopropylamino)methyl]pyridin-2-amine 5-chloro-3-[(cyclopropylamino)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) 1.22 3.6 -40 4 3 1 56 198.677 3 ↓
Hi High (pH 8-9.5) 1.22 2.3 -3.51 3 3 0 51 197.669 3 ↓

Analogs

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Popular Name: 4-amino-N-cyclopropyl-4-methyl-N-(3-pyridylmethyl)pentanamide 4-amino-N-cyclopropyl-4-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) 0.95 5.23 -48.69 3 4 1 61 262.377 6 ↓
Lo Low (pH 4.5-6) 0.95 5.48 -85.33 4 4 2 62 263.385 6 ↓

Analogs

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Popular Name: 2-[2-[cyclopropyl(3-pyridylmethyl)amino]-2-oxo-ethoxy]acetic 2-[2-[cyclopropyl(3-pyridylmethy…

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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) -0.58 6.3 -56.57 0 6 -1 83 263.273 7 ↓
Lo Low (pH 4.5-6) -0.58 6.76 -73.42 1 6 0 84 264.281 7 ↓

Analogs

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Popular Name: 5-amino-N-cyclopropyl-N-(3-pyridylmethyl)pentanamide 5-amino-N-cyclopropyl-N-(3-pyrid…

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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) 0.04 4.5 -48.65 3 4 1 61 248.35 7 ↓
Lo Low (pH 4.5-6) 0.04 4.95 -85.87 4 4 2 62 249.358 7 ↓

Analogs

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Popular Name: ethyl 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) 0.66 7.62 -8.12 0 5 0 60 276.336 8 ↓
Lo Low (pH 4.5-6) 0.66 8.07 -37.91 1 5 1 61 277.344 8 ↓

Analogs

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Popular Name: (4S)-4-amino-N-cyclopropyl-N-(3-pyridylmethyl)pentanamide (4S)-4-amino-N-cyclopropyl-N-(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) -0.06 4.78 -50.41 3 4 1 61 248.35 6 ↓
Lo Low (pH 4.5-6) -0.06 5.24 -94.51 4 4 2 62 249.358 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-amino-N-cyclopropyl-N-(3-pyridylmethyl)pentanamide (4R)-4-amino-N-cyclopropyl-N-(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) -0.06 4.77 -50.47 3 4 1 61 248.35 6 ↓
Lo Low (pH 4.5-6) -0.06 5.23 -90.52 4 4 2 62 249.358 6 ↓

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

SQL Query Was

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