UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-[[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol 2-bromo-4-[[[(3S)-1-(2,2,2-trifl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.47 4.09 -53.88 3 3 1 40 368.217 6 ↓
Hi High (pH 8-9.5) 3.47 2.73 -6.59 2 3 0 35 367.209 6 ↓
Hi High (pH 8-9.5) 3.47 4.86 -66.13 2 3 0 43 367.209 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-[[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]methyl]phenol 2-bromo-4-[[[(3R)-1-(2,2,2-trifl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.47 4.06 -53.46 3 3 1 40 368.217 6 ↓
Hi High (pH 8-9.5) 3.47 4.83 -65.57 2 3 0 43 367.209 6 ↓
Hi High (pH 8-9.5) 3.47 2.72 -6.45 2 3 0 35 367.209 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-[[[(3R)-1-ethylpyrrolidin-3-yl]methylamino]methyl]phenol 2-bromo-4-[[[(3R)-1-ethylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.92 4.77 -36.65 3 3 1 37 314.247 5 ↓
Hi High (pH 8-9.5) 2.92 5.53 -61.66 2 3 0 40 313.239 5 ↓
Mid Mid (pH 6-8) 2.92 6.13 -111.93 4 3 2 41 315.255 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-bromo-4-[[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]methyl]phenol 2-bromo-4-[[[(3S)-1-ethylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.92 4.85 -35.79 3 3 1 37 314.247 5 ↓
Hi High (pH 8-9.5) 2.92 5.61 -61.04 2 3 0 40 313.239 5 ↓
Mid Mid (pH 6-8) 2.92 3.7 -49.1 3 3 1 40 314.247 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3R)-3-methylpyrrolidin-3-yl]methyl]propan-2-amine N-benzyl-N-[[(3R)-3-methylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.95 6.65 -39.03 2 2 1 20 247.406 5 ↓
Mid Mid (pH 6-8) 2.95 8.36 -101.25 3 2 2 21 248.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3S)-3-methylpyrrolidin-3-yl]methyl]propan-2-amine N-benzyl-N-[[(3S)-3-methylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.95 7.13 -38.79 2 2 1 20 247.406 5 ↓
Mid Mid (pH 6-8) 2.95 8.05 -99.26 3 2 2 21 248.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]propan-2-amine N-benzyl-N-[[(3S)-3-ethylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.28 7.69 -39.54 2 2 1 20 261.433 6 ↓
Mid Mid (pH 6-8) 3.28 8.89 -99.94 3 2 2 21 262.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]propan-2-amine N-benzyl-N-[[(3R)-3-ethylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.28 7.49 -40.14 2 2 1 20 261.433 6 ↓
Mid Mid (pH 6-8) 3.28 8.76 -102.74 3 2 2 21 262.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3S)-3-propylpyrrolidin-3-yl]methyl]propan-2-amine N-benzyl-N-[[(3S)-3-propylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.84 8.84 -40.71 2 2 1 20 275.46 7 ↓
Mid Mid (pH 6-8) 3.84 9.5 -101.79 3 2 2 21 276.468 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3R)-3-propylpyrrolidin-3-yl]methyl]propan-2-amine N-benzyl-N-[[(3R)-3-propylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.84 8.22 -41 2 2 1 20 275.46 7 ↓
Mid Mid (pH 6-8) 3.84 9.49 -104.81 3 2 2 21 276.468 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-1-[(3S)-3-methylpyrrolidin-3-yl]methanamine N-benzyl-N-methyl-1-[(3S)-3-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.61 -37.4 2 2 1 20 219.352 4 ↓
Mid Mid (pH 6-8) 2.27 7.39 -103.27 3 2 2 21 220.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-1-[(3R)-3-methylpyrrolidin-3-yl]methanamine N-benzyl-N-methyl-1-[(3R)-3-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.72 -40 2 2 1 20 219.352 4 ↓
Mid Mid (pH 6-8) 2.27 7.51 -102.69 3 2 2 21 220.36 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-[(3S)-3-ethylpyrrolidin-3-yl]-N-methyl-methanamine N-benzyl-1-[(3S)-3-ethylpyrrolid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 6.8 -35.29 2 2 1 20 233.379 5 ↓
Mid Mid (pH 6-8) 2.61 7.88 -107.52 3 2 2 21 234.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-[(3R)-3-ethylpyrrolidin-3-yl]-N-methyl-methanamine N-benzyl-1-[(3R)-3-ethylpyrrolid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 6.19 -38.12 2 2 1 20 233.379 5 ↓
Mid Mid (pH 6-8) 2.61 7.89 -104.35 3 2 2 21 234.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-1-[(3S)-3-propylpyrrolidin-3-yl]methanamine N-benzyl-N-methyl-1-[(3S)-3-prop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.17 7.02 -38.65 2 2 1 20 247.406 6 ↓
Mid Mid (pH 6-8) 3.17 8.78 -107.6 3 2 2 21 248.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-methyl-1-[(3R)-3-propylpyrrolidin-3-yl]methanamine N-benzyl-N-methyl-1-[(3R)-3-prop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.17 6.95 -38.42 2 2 1 20 247.406 6 ↓
Mid Mid (pH 6-8) 3.17 8.64 -106.62 3 2 2 21 248.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(3R)-3-methylpyrrolidin-3-yl]methyl]-1-(p-tolyl)methanamine N-methyl-N-[[(3R)-3-methylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.72 6.63 -39.95 2 2 1 20 233.379 4 ↓
Mid Mid (pH 6-8) 2.72 8.24 -102.64 3 2 2 21 234.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(3S)-3-methylpyrrolidin-3-yl]methyl]-1-(p-tolyl)methanamine N-methyl-N-[[(3S)-3-methylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.72 6.21 -37.61 2 2 1 20 233.379 4 ↓
Mid Mid (pH 6-8) 2.72 8.06 -103.62 3 2 2 21 234.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-ethylpyrrolidin-3-yl]-N-methyl-N-(p-tolylmethyl)methanamine 1-[(3S)-3-ethylpyrrolidin-3-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.06 6.95 -38.33 2 2 1 20 247.406 5 ↓
Mid Mid (pH 6-8) 3.06 8.69 -105.83 3 2 2 21 248.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-ethylpyrrolidin-3-yl]-N-methyl-N-(p-tolylmethyl)methanamine 1-[(3R)-3-ethylpyrrolidin-3-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.06 6.87 -38.15 2 2 1 20 247.406 5 ↓
Mid Mid (pH 6-8) 3.06 8.58 -104.5 3 2 2 21 248.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3S)-3-propylpyrrolidin-3-yl]-N-(p-tolylmethyl)methanamine N-methyl-1-[(3S)-3-propylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.62 7.71 -38.69 2 2 1 20 261.433 6 ↓
Mid Mid (pH 6-8) 3.62 9.45 -107.74 3 2 2 21 262.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(3R)-3-propylpyrrolidin-3-yl]-N-(p-tolylmethyl)methanamine N-methyl-1-[(3R)-3-propylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.62 7.63 -38.46 2 2 1 20 261.433 6 ↓
Mid Mid (pH 6-8) 3.62 9.32 -106.62 3 2 2 21 262.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-N-methyl-1-[(3S)-3-methylpyrrolidin-3-yl]methanamine N-[(3-fluorophenyl)methyl]-N-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.41 5.71 -40.94 2 2 1 20 237.342 4 ↓
Lo Low (pH 4.5-6) 2.41 7.46 -109.74 3 2 2 21 238.35 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-N-methyl-1-[(3R)-3-methylpyrrolidin-3-yl]methanamine N-[(3-fluorophenyl)methyl]-N-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.41 5.91 -40.36 2 2 1 20 237.342 4 ↓
Lo Low (pH 4.5-6) 2.41 7.58 -106.7 3 2 2 21 238.35 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-ethylpyrrolidin-3-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-methanamine 1-[(3S)-3-ethylpyrrolidin-3-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.75 6.87 -37.08 2 2 1 20 251.369 5 ↓
Lo Low (pH 4.5-6) 2.75 7.94 -113.01 3 2 2 21 252.377 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-ethylpyrrolidin-3-yl]-N-[(3-fluorophenyl)methyl]-N-methyl-methanamine 1-[(3R)-3-ethylpyrrolidin-3-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.75 6.27 -40.35 2 2 1 20 251.369 5 ↓
Lo Low (pH 4.5-6) 2.75 7.96 -109.35 3 2 2 21 252.377 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-N-methyl-1-[(3S)-3-propylpyrrolidin-3-yl]methanamine N-[(3-fluorophenyl)methyl]-N-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.31 7.09 -39.77 2 2 1 20 265.396 6 ↓
Lo Low (pH 4.5-6) 3.31 8.85 -111.75 3 2 2 21 266.404 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-N-methyl-1-[(3R)-3-propylpyrrolidin-3-yl]methanamine N-[(3-fluorophenyl)methyl]-N-met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.31 7.02 -40.83 2 2 1 20 265.396 6 ↓
Lo Low (pH 4.5-6) 3.31 8.71 -111.58 3 2 2 21 266.404 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3R)-3-methylpyrrolidin-3-yl]methyl]ethanamine N-benzyl-N-[[(3R)-3-methylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.65 6.28 -38.84 2 2 1 20 233.379 5 ↓
Mid Mid (pH 6-8) 2.65 7.85 -100.25 3 2 2 21 234.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3S)-3-methylpyrrolidin-3-yl]methyl]ethanamine N-benzyl-N-[[(3S)-3-methylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.65 6.49 -38.28 2 2 1 20 233.379 5 ↓
Mid Mid (pH 6-8) 2.65 8.24 -99.14 3 2 2 21 234.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]ethanamine N-benzyl-N-[[(3S)-3-ethylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.98 6.65 -39.18 2 2 1 20 247.406 6 ↓
Mid Mid (pH 6-8) 2.98 8.68 -101.49 3 2 2 21 248.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]ethanamine N-benzyl-N-[[(3R)-3-ethylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.98 6.78 -39.73 2 2 1 20 247.406 6 ↓
Mid Mid (pH 6-8) 2.98 8.21 -101.9 3 2 2 21 248.414 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3S)-3-propylpyrrolidin-3-yl]methyl]ethanamine N-benzyl-N-[[(3S)-3-propylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.54 7.96 -40.02 2 2 1 20 261.433 7 ↓
Mid Mid (pH 6-8) 3.54 9.53 -103.13 3 2 2 21 262.441 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-N-[[(3R)-3-propylpyrrolidin-3-yl]methyl]ethanamine N-benzyl-N-[[(3R)-3-propylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.54 7.52 -40.6 2 2 1 20 261.433 7 ↓
Mid Mid (pH 6-8) 3.54 8.95 -103.96 3 2 2 21 262.441 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-[(3S)-3-methylpyrrolidin-3-yl]methanamine N-benzyl-1-[(3S)-3-methylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.03 4.81 -38.41 3 2 1 29 205.325 4 ↓
Mid Mid (pH 6-8) 2.03 5.96 -104.38 4 2 2 33 206.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-[(3R)-3-methylpyrrolidin-3-yl]methanamine N-benzyl-1-[(3R)-3-methylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.03 4.7 -37.73 3 2 1 29 205.325 4 ↓
Mid Mid (pH 6-8) 2.03 6.01 -105.88 4 2 2 33 206.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-[(3S)-3-ethylpyrrolidin-3-yl]methanamine N-benzyl-1-[(3S)-3-ethylpyrrolid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.36 5.36 -39.29 3 2 1 29 219.352 5 ↓
Mid Mid (pH 6-8) 2.36 6.56 -110.29 4 2 2 33 220.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-[(3R)-3-ethylpyrrolidin-3-yl]methanamine N-benzyl-1-[(3R)-3-ethylpyrrolid…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.36 5.19 -38.04 3 2 1 29 219.352 5 ↓
Mid Mid (pH 6-8) 2.36 6.48 -107.06 4 2 2 33 220.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-[(3S)-3-propylpyrrolidin-3-yl]methanamine N-benzyl-1-[(3S)-3-propylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.92 6.14 -39.81 3 2 1 29 233.379 6 ↓
Mid Mid (pH 6-8) 2.92 7.31 -112.33 4 2 2 33 234.387 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzyl-1-[(3R)-3-propylpyrrolidin-3-yl]methanamine N-benzyl-1-[(3R)-3-propylpyrroli…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.92 5.96 -38.61 3 2 1 29 233.379 6 ↓
Mid Mid (pH 6-8) 2.92 7.25 -109.34 4 2 2 33 234.387 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(3R)-3-methylpyrrolidin-3-yl]methyl]-1-(m-tolyl)methanamine N-methyl-N-[[(3R)-3-methylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.70 6.53 -38.91 2 2 1 20 233.379 4 ↓
Mid Mid (pH 6-8) 2.70 8.21 -102.44 3 2 2 21 234.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(3S)-3-methylpyrrolidin-3-yl]methyl]-1-(m-tolyl)methanamine N-methyl-N-[[(3S)-3-methylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.70 6.35 -40.01 2 2 1 20 233.379 4 ↓
Mid Mid (pH 6-8) 2.70 8.06 -105.73 3 2 2 21 234.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-ethylpyrrolidin-3-yl]-N-methyl-N-(m-tolylmethyl)methanamine 1-[(3S)-3-ethylpyrrolidin-3-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.03 7.46 -35.3 2 2 1 20 247.406 5 ↓
Mid Mid (pH 6-8) 3.03 8.54 -107.96 3 2 2 21 248.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-ethylpyrrolidin-3-yl]-N-methyl-N-(m-tolylmethyl)methanamine 1-[(3R)-3-ethylpyrrolidin-3-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.03 6.87 -38.15 2 2 1 20 247.406 5 ↓
Mid Mid (pH 6-8) 3.03 8.56 -104.79 3 2 2 21 248.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(m-tolylmethyl)-1-[(3S)-3-propylpyrrolidin-3-yl]methanamine N-methyl-N-(m-tolylmethyl)-1-[(3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.59 7.7 -38.69 2 2 1 20 261.433 6 ↓
Mid Mid (pH 6-8) 3.59 9.43 -108.06 3 2 2 21 262.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-(m-tolylmethyl)-1-[(3R)-3-propylpyrrolidin-3-yl]methanamine N-methyl-N-(m-tolylmethyl)-1-[(3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.59 7.62 -38.48 2 2 1 20 261.433 6 ↓
Mid Mid (pH 6-8) 3.59 9.31 -106.94 3 2 2 21 262.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(3R)-3-methylpyrrolidin-3-yl]methyl]-1-(o-tolyl)methanamine N-methyl-N-[[(3R)-3-methylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.67 6.44 -40.88 2 2 1 20 233.379 4 ↓
Mid Mid (pH 6-8) 2.67 7.92 -102.9 3 2 2 21 234.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(3S)-3-methylpyrrolidin-3-yl]methyl]-1-(o-tolyl)methanamine N-methyl-N-[[(3S)-3-methylpyrrol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.67 6.31 -40.26 2 2 1 20 233.379 4 ↓
Mid Mid (pH 6-8) 2.67 8.17 -101.24 3 2 2 21 234.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-ethylpyrrolidin-3-yl]-N-methyl-N-(o-tolylmethyl)methanamine 1-[(3S)-3-ethylpyrrolidin-3-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.01 6.97 -38.25 2 2 1 20 247.406 5 ↓
Mid Mid (pH 6-8) 3.01 8.65 -105.95 3 2 2 21 248.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-ethylpyrrolidin-3-yl]-N-methyl-N-(o-tolylmethyl)methanamine 1-[(3R)-3-ethylpyrrolidin-3-yl]-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.01 7.19 -38.34 2 2 1 20 247.406 5 ↓
Mid Mid (pH 6-8) 3.01 8.27 -104.29 3 2 2 21 248.414 5 ↓

Parameters Provided:

ring.id = 178446
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 = 178446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=178446&filter.purchasability=annotated

Embed Link to Results