UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R)-N'-cyclopentyl-1-cyclopropyl-N'-methyl-ethane-1,2-diamine (1R)-N'-cyclopentyl-1-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) 1.48 5.56 -110.91 4 2 2 32 184.327 4 ↓
Mid Mid (pH 6-8) 1.48 5.93 -28.96 3 2 1 30 183.319 4 ↓
Mid Mid (pH 6-8) 1.48 3.71 -36.5 3 2 1 31 183.319 4 ↓

Analogs

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Popular Name: (1S)-N'-cyclopentyl-1-cyclopropyl-N'-methyl-ethane-1,2-diamine (1S)-N'-cyclopentyl-1-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) 1.48 5.81 -112.14 4 2 2 32 184.327 4 ↓
Mid Mid (pH 6-8) 1.48 5.53 -32.4 3 2 1 30 183.319 4 ↓
Mid Mid (pH 6-8) 1.48 3.93 -40.93 3 2 1 31 183.319 4 ↓

Analogs

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Popular Name: (1R)-N'-cyclopentyl-1-cyclopropyl-N,N'-dimethyl-ethane-1,2-diamine (1R)-N'-cyclopentyl-1-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) 2.38 7.33 -110.57 3 2 2 21 198.354 5 ↓
Mid Mid (pH 6-8) 2.38 6.12 -28.82 2 2 1 16 197.346 5 ↓
Mid Mid (pH 6-8) 2.38 5.42 -32.59 2 2 1 20 197.346 5 ↓

Analogs

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Popular Name: (1S)-N'-cyclopentyl-1-cyclopropyl-N,N'-dimethyl-ethane-1,2-diamine (1S)-N'-cyclopentyl-1-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) 2.38 7.39 -110.99 3 2 2 21 198.354 5 ↓
Mid Mid (pH 6-8) 2.38 6.47 -28.83 2 2 1 16 197.346 5 ↓
Mid Mid (pH 6-8) 2.38 7.42 -32.84 2 2 1 20 197.346 5 ↓

Analogs

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Popular Name: (1R)-N'-cyclopentyl-1-cyclopropyl-N-ethyl-N'-methyl-ethane-1,2-diamine (1R)-N'-cyclopentyl-1-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) 2.76 8.17 -109.81 3 2 2 21 212.381 6 ↓
Hi High (pH 8-9.5) 2.76 7.05 -29.22 2 2 1 16 211.373 6 ↓
Mid Mid (pH 6-8) 2.76 6.27 -31.15 2 2 1 20 211.373 6 ↓

Analogs

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Popular Name: (1S)-N'-cyclopentyl-1-cyclopropyl-N-ethyl-N'-methyl-ethane-1,2-diamine (1S)-N'-cyclopentyl-1-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) 2.76 8.5 -106.37 3 2 2 21 212.381 6 ↓
Hi High (pH 8-9.5) 2.76 8.36 -29.23 2 2 1 16 211.373 6 ↓
Mid Mid (pH 6-8) 2.76 6.64 -33.87 2 2 1 20 211.373 6 ↓

Analogs

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Popular Name: (1R)-N'-cyclopentyl-1-cyclopropyl-N'-methyl-N-propyl-ethane-1,2-diamine (1R)-N'-cyclopentyl-1-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) 3.26 8.93 -111.91 3 2 2 21 226.408 7 ↓
Hi High (pH 8-9.5) 3.26 7.81 -29.49 2 2 1 16 225.4 7 ↓
Mid Mid (pH 6-8) 3.26 7.03 -31.75 2 2 1 20 225.4 7 ↓

Analogs

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Popular Name: (1S)-N'-cyclopentyl-1-cyclopropyl-N'-methyl-N-propyl-ethane-1,2-diamine (1S)-N'-cyclopentyl-1-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) 3.26 9.27 -108.18 3 2 2 21 226.408 7 ↓
Hi High (pH 8-9.5) 3.26 9.12 -29.67 2 2 1 16 225.4 7 ↓
Mid Mid (pH 6-8) 3.26 7.41 -34.61 2 2 1 20 225.4 7 ↓

Analogs

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Popular Name: (1R)-N'-cyclopentyl-1-cyclopropyl-N'-ethyl-ethane-1,2-diamine (1R)-N'-cyclopentyl-1-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) 1.85 6.25 -116.76 4 2 2 32 198.354 5 ↓
Hi High (pH 8-9.5) 1.85 4.54 -37.18 3 2 1 31 197.346 5 ↓
Mid Mid (pH 6-8) 1.85 5.91 -31.18 3 2 1 30 197.346 5 ↓

Analogs

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Popular Name: (1S)-N'-cyclopentyl-1-cyclopropyl-N'-ethyl-ethane-1,2-diamine (1S)-N'-cyclopentyl-1-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) 1.85 6.58 -112.62 4 2 2 32 198.354 5 ↓
Hi High (pH 8-9.5) 1.85 4.96 -36.06 3 2 1 31 197.346 5 ↓
Mid Mid (pH 6-8) 1.85 6.36 -28.08 3 2 1 30 197.346 5 ↓

Analogs

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Popular Name: (1R)-N'-cyclopentyl-1-cyclopropyl-N'-ethyl-N-methyl-ethane-1,2-diamine (1R)-N'-cyclopentyl-1-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) 2.76 7.05 -102.78 3 2 2 21 212.381 6 ↓
Hi High (pH 8-9.5) 2.76 6 -32.87 2 2 1 20 211.373 6 ↓
Mid Mid (pH 6-8) 2.76 6.39 -30.53 2 2 1 16 211.373 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N'-cyclopentyl-1-cyclopropyl-N'-ethyl-N-methyl-ethane-1,2-diamine (1S)-N'-cyclopentyl-1-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) 2.76 8.03 -105.75 3 2 2 21 212.381 6 ↓
Hi High (pH 8-9.5) 2.76 5.58 -33.29 2 2 1 20 211.373 6 ↓
Mid Mid (pH 6-8) 2.76 7.23 -27.8 2 2 1 16 211.373 6 ↓

Analogs

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Popular Name: (1R)-N'-cyclopentyl-1-cyclopropyl-N,N'-diethyl-ethane-1,2-diamine (1R)-N'-cyclopentyl-1-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) 3.14 8.8 -105.49 3 2 2 21 226.408 7 ↓
Hi High (pH 8-9.5) 3.14 7.9 -31.6 2 2 1 16 225.4 7 ↓
Hi High (pH 8-9.5) 3.14 7.03 -30.88 2 2 1 20 225.4 7 ↓

Analogs

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Popular Name: (1S)-N'-cyclopentyl-1-cyclopropyl-N,N'-diethyl-ethane-1,2-diamine (1S)-N'-cyclopentyl-1-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) 3.14 8.69 -104.72 3 2 2 21 226.408 7 ↓
Hi High (pH 8-9.5) 3.14 6.17 -31.64 2 2 1 20 225.4 7 ↓
Hi High (pH 8-9.5) 3.14 8.78 -28.65 2 2 1 16 225.4 7 ↓

Analogs

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Popular Name: (2S)-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-2-(methylamino)propanenitrile (2S)-3-[cyclopentyl(methyl)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) 2.24 7.07 -36.57 2 3 1 40 222.356 5 ↓
Hi High (pH 8-9.5) 2.24 4.61 -3.48 1 3 0 39 221.348 5 ↓

Analogs

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Popular Name: (2R)-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-2-(methylamino)propanenitrile (2R)-3-[cyclopentyl(methyl)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) 2.24 5.14 -35.96 2 3 1 40 222.356 5 ↓
Hi High (pH 8-9.5) 2.24 4.51 -5.28 1 3 0 39 221.348 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-propanenitrile (2R)-2-amino-3-[cyclopentyl(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) 1.86 5.16 -39.7 3 3 1 54 208.329 4 ↓
Hi High (pH 8-9.5) 1.86 2.96 -5.62 2 3 0 53 207.321 4 ↓

Analogs

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Popular Name: (2S)-2-amino-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-propanenitrile (2S)-2-amino-3-[cyclopentyl(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) 1.86 5.53 -35.51 3 3 1 54 208.329 4 ↓
Hi High (pH 8-9.5) 1.86 3.52 -4.62 2 3 0 53 207.321 4 ↓

Analogs

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Popular Name: (2R)-2-amino-3-[cyclopentyl(ethyl)amino]-2-cyclopropyl-propanenitrile (2R)-2-amino-3-[cyclopentyl(ethy…

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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 5.42 -39.44 3 3 1 54 222.356 5 ↓
Hi High (pH 8-9.5) 2.24 3.42 -5.49 2 3 0 53 221.348 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-[cyclopentyl(ethyl)amino]-2-cyclopropyl-propanenitrile (2S)-2-amino-3-[cyclopentyl(ethy…

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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 6 -34.28 3 3 1 54 222.356 5 ↓
Hi High (pH 8-9.5) 2.24 4.29 -4.15 2 3 0 53 221.348 5 ↓

Analogs

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Popular Name: (1R)-2-[cyclopentyl(methyl)amino]-1-cyclopropyl-ethanol (1R)-2-[cyclopentyl(methyl)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) 1.97 5.41 -32.25 2 2 1 25 184.303 4 ↓

Analogs

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Popular Name: (1S)-2-[cyclopentyl(methyl)amino]-1-cyclopropyl-ethanol (1S)-2-[cyclopentyl(methyl)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) 1.97 5.69 -32.38 2 2 1 25 184.303 4 ↓

Analogs

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Popular Name: (1R)-2-[cyclopentyl(ethyl)amino]-1-cyclopropyl-ethanol (1R)-2-[cyclopentyl(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) 2.34 5.5 -30.91 2 2 1 25 198.33 5 ↓

Analogs

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Popular Name: (1S)-2-[cyclopentyl(ethyl)amino]-1-cyclopropyl-ethanol (1S)-2-[cyclopentyl(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) 2.34 5.95 -30.86 2 2 1 25 198.33 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-propanamide (2S)-2-amino-3-[cyclopentyl(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) 0.81 3.24 -36.77 5 4 1 74 226.344 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-propanamide (2R)-2-amino-3-[cyclopentyl(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) 0.81 2.35 -33.48 5 4 1 74 226.344 5 ↓

Analogs

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Popular Name: (2S)-2-amino-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-propanoic (2S)-2-amino-3-[cyclopentyl(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) -0.65 6.24 -76.65 4 4 1 72 227.328 5 ↓
Hi High (pH 8-9.5) -0.65 4.51 -31.67 3 4 0 71 226.32 5 ↓
Mid Mid (pH 6-8) -0.65 6.03 -46.26 3 4 0 71 226.32 5 ↓

Analogs

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Popular Name: (2R)-2-amino-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-propanoic (2R)-2-amino-3-[cyclopentyl(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) -0.65 6.65 -74.67 4 4 1 72 227.328 5 ↓
Hi High (pH 8-9.5) -0.65 4.36 -34.91 3 4 0 71 226.32 5 ↓
Mid Mid (pH 6-8) -0.65 6.66 -33.84 3 4 0 71 226.32 5 ↓

Analogs

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Popular Name: (1R)-N'-cyclopentyl-1-cyclopropyl-N'-ethyl-N-propyl-ethane-1,2-diamine (1R)-N'-cyclopentyl-1-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) 3.64 9.67 -107.82 3 2 2 21 240.435 8 ↓
Hi High (pH 8-9.5) 3.64 8.01 -31.56 2 2 1 16 239.427 8 ↓
Hi High (pH 8-9.5) 3.64 7.62 -32.06 2 2 1 20 239.427 8 ↓

Analogs

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Popular Name: (1S)-N'-cyclopentyl-1-cyclopropyl-N'-ethyl-N-propyl-ethane-1,2-diamine (1S)-N'-cyclopentyl-1-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) 3.64 9.45 -106.56 3 2 2 21 240.435 8 ↓
Hi High (pH 8-9.5) 3.64 9.55 -28.92 2 2 1 16 239.427 8 ↓
Hi High (pH 8-9.5) 3.64 6.93 -32.17 2 2 1 20 239.427 8 ↓

Analogs

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Popular Name: (2S)-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-2-(isopropylamino)propanenitrile (2S)-3-[cyclopentyl(methyl)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) 2.91 6.92 -35.88 2 3 1 40 250.41 6 ↓
Hi High (pH 8-9.5) 2.91 5.61 -4.56 1 3 0 39 249.402 6 ↓

Analogs

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Popular Name: (2R)-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-2-(isopropylamino)propanenitrile (2R)-3-[cyclopentyl(methyl)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) 2.91 6.91 -32.28 2 3 1 40 250.41 6 ↓
Hi High (pH 8-9.5) 2.91 7.27 -2.68 1 3 0 39 249.402 6 ↓

Analogs

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Popular Name: (2S)-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-2-(ethylamino)propanenitrile (2S)-3-[cyclopentyl(methyl)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) 2.62 6.79 -35.82 2 3 1 40 236.383 6 ↓
Hi High (pH 8-9.5) 2.62 7.01 -3.7 1 3 0 39 235.375 6 ↓

Analogs

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Popular Name: (2R)-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-2-(ethylamino)propanenitrile (2R)-3-[cyclopentyl(methyl)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) 2.62 7.81 -40.05 2 3 1 40 236.383 6 ↓
Hi High (pH 8-9.5) 2.62 5.86 -2.93 1 3 0 39 235.375 6 ↓

Analogs

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Popular Name: (2S)-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-2-(propylamino)propanenitrile (2S)-3-[cyclopentyl(methyl)amino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 7.54 -36.26 2 3 1 40 250.41 7 ↓
Hi High (pH 8-9.5) 3.12 7.77 -3.76 1 3 0 39 249.402 7 ↓

Analogs

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Popular Name: (2R)-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-2-(propylamino)propanenitrile (2R)-3-[cyclopentyl(methyl)amino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.12 8.57 -40.65 2 3 1 40 250.41 7 ↓
Hi High (pH 8-9.5) 3.12 6.62 -2.94 1 3 0 39 249.402 7 ↓

Analogs

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Popular Name: (2R)-3-[cyclopentyl(ethyl)amino]-2-cyclopropyl-2-(methylamino)propanenitrile (2R)-3-[cyclopentyl(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) 2.62 6.95 -36.82 2 3 1 40 236.383 6 ↓
Hi High (pH 8-9.5) 2.62 5.75 -2.93 1 3 0 39 235.375 6 ↓

Analogs

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Popular Name: (2S)-3-[cyclopentyl(ethyl)amino]-2-cyclopropyl-2-(methylamino)propanenitrile (2S)-3-[cyclopentyl(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) 2.62 6.29 -34.8 2 3 1 40 236.383 6 ↓
Hi High (pH 8-9.5) 2.62 6.66 -4.5 1 3 0 39 235.375 6 ↓

Analogs

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Popular Name: (2R)-3-[cyclopentyl(ethyl)amino]-2-cyclopropyl-2-(isopropylamino)propanenitrile (2R)-3-[cyclopentyl(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) 3.29 7.58 -38.48 2 3 1 40 264.437 7 ↓
Hi High (pH 8-9.5) 3.29 6.66 -2.53 1 3 0 39 263.429 7 ↓

Analogs

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Popular Name: (2S)-3-[cyclopentyl(ethyl)amino]-2-cyclopropyl-2-(isopropylamino)propanenitrile (2S)-3-[cyclopentyl(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) 3.29 7.34 -31.12 2 3 1 40 264.437 7 ↓
Hi High (pH 8-9.5) 3.29 7.87 -4.32 1 3 0 39 263.429 7 ↓

Analogs

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Popular Name: (2S)-3-[cyclopentyl(ethyl)amino]-2-cyclopropyl-2-(ethylamino)propanenitrile (2S)-3-[cyclopentyl(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) 2.99 8.15 -35.41 2 3 1 40 250.41 7 ↓
Hi High (pH 8-9.5) 2.99 6.61 -5.73 1 3 0 39 249.402 7 ↓

Analogs

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Popular Name: (2R)-3-[cyclopentyl(ethyl)amino]-2-cyclopropyl-2-(ethylamino)propanenitrile (2R)-3-[cyclopentyl(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) 2.99 7.99 -37.71 2 3 1 40 250.41 7 ↓
Hi High (pH 8-9.5) 2.99 7.62 -2.81 1 3 0 39 249.402 7 ↓

Analogs

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Popular Name: (2S)-3-[cyclopentyl(ethyl)amino]-2-cyclopropyl-2-(propylamino)propanenitrile (2S)-3-[cyclopentyl(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) 3.50 8.91 -35.9 2 3 1 40 264.437 8 ↓
Hi High (pH 8-9.5) 3.50 7.36 -5.75 1 3 0 39 263.429 8 ↓

Analogs

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Popular Name: (2R)-3-[cyclopentyl(ethyl)amino]-2-cyclopropyl-2-(propylamino)propanenitrile (2R)-3-[cyclopentyl(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) 3.50 8.75 -38.21 2 3 1 40 264.437 8 ↓
Hi High (pH 8-9.5) 3.50 8.39 -2.77 1 3 0 39 263.429 8 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 7.83 -29.95 2 4 1 43 283.436 9 ↓
Hi High (pH 8-9.5) 3.20 7.52 -3.19 1 4 0 42 282.428 9 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.20 9.54 -33.42 2 4 1 43 283.436 9 ↓
Hi High (pH 8-9.5) 3.20 7.43 -4.33 1 4 0 42 282.428 9 ↓

Analogs

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Popular Name: (2R)-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-2-(ethylamino)propanoic (2R)-3-[cyclopentyl(methyl)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) 0.10 8.3 -59.28 3 4 1 61 255.382 7 ↓
Hi High (pH 8-9.5) 0.10 6.46 -29.62 2 4 0 60 254.374 7 ↓
Hi High (pH 8-9.5) 0.10 8.32 -40.19 2 4 0 57 254.374 7 ↓

Analogs

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Popular Name: (2S)-3-[cyclopentyl(methyl)amino]-2-cyclopropyl-2-(ethylamino)propanoic (2S)-3-[cyclopentyl(methyl)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) 0.10 8.38 -59.46 3 4 1 61 255.382 7 ↓
Hi High (pH 8-9.5) 0.10 8.5 -31.77 2 4 0 60 254.374 7 ↓
Hi High (pH 8-9.5) 0.10 7.37 -29.73 2 4 0 57 254.374 7 ↓

Analogs

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Popular Name: methyl 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) 1.94 6.01 -36.06 3 4 1 57 241.355 6 ↓
Hi High (pH 8-9.5) 1.94 4.17 -3.81 2 4 0 56 240.347 6 ↓

Analogs

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Popular Name: methyl 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) 1.94 6.26 -30.04 3 4 1 57 241.355 6 ↓
Hi High (pH 8-9.5) 1.94 4.58 -3.53 2 4 0 56 240.347 6 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 243661 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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