UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(3-thienyl)azepan-3-yl]methanamine [(2R,3R)-1-methyl-2-(3-thienyl)a…

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) 1.60 2.83 -41.59 3 2 1 31 225.381 2 ↓
Mid Mid (pH 6-8) 1.60 5.05 -104.53 4 2 2 32 226.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(3-thienyl)azepan-3-yl]methanamine [(2R,3S)-1-methyl-2-(3-thienyl)a…

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) 1.60 3.23 -41.27 3 2 1 31 225.381 2 ↓
Mid Mid (pH 6-8) 1.60 5.27 -101.68 4 2 2 32 226.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(3-thienyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3S)-1-methyl-2-(…

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) 2.58 4.57 -36.72 2 2 1 20 239.408 3 ↓
Mid Mid (pH 6-8) 2.58 6.77 -99.03 3 2 2 21 240.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(3-thienyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3R)-1-methyl-2-(…

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) 2.58 5.15 -36.79 2 2 1 20 239.408 3 ↓
Mid Mid (pH 6-8) 2.58 7.12 -96.57 3 2 2 21 240.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-ethyl-2-(3-thienyl)azepan-3-yl]methanamine [(2R,3R)-1-ethyl-2-(3-thienyl)az…

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) 1.97 3.6 -42.48 3 2 1 31 239.408 3 ↓
Mid Mid (pH 6-8) 1.97 5.69 -103.43 4 2 2 32 240.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(3-thienyl)azepan-3-yl]methanamine [(2R,3S)-1-ethyl-2-(3-thienyl)az…

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) 1.97 3.19 -42.9 3 2 1 31 239.408 3 ↓
Mid Mid (pH 6-8) 1.97 5.34 -101.52 4 2 2 32 240.416 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-amine (2R,3R)-2-(2,5-dimethyl-3-thieny…

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) 1.73 4.14 -35.97 3 2 1 31 239.408 1 ↓
Hi High (pH 8-9.5) 1.73 4.02 -2.05 2 2 0 29 238.4 1 ↓
Lo Low (pH 4.5-6) 1.73 6.41 -107.59 4 2 2 32 240.416 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-amine (2S,3R)-2-(2,5-dimethyl-3-thieny…

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) 1.73 4.37 -35.5 3 2 1 31 239.408 1 ↓
Hi High (pH 8-9.5) 1.73 4.11 -2.11 2 2 0 29 238.4 1 ↓
Lo Low (pH 4.5-6) 1.73 6.4 -103.85 4 2 2 32 240.416 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-amine (2R,3S)-2-(2,5-dimethyl-3-thieny…

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) 1.73 4.2 -36.5 3 2 1 31 239.408 1 ↓
Hi High (pH 8-9.5) 1.73 3.87 -1.83 2 2 0 29 238.4 1 ↓
Lo Low (pH 4.5-6) 1.73 6.23 -104.12 4 2 2 32 240.416 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-amine (2S,3S)-2-(2,5-dimethyl-3-thieny…

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) 1.73 4.16 -36.18 3 2 1 31 239.408 1 ↓
Hi High (pH 8-9.5) 1.73 3.95 -1.91 2 2 0 29 238.4 1 ↓
Lo Low (pH 4.5-6) 1.73 6.4 -107.82 4 2 2 32 240.416 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(3-thienyl)azepan-3-amine (2S,3S)-1-methyl-2-(3-thienyl)az…

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) 1.28 2.76 -36.61 3 2 1 31 211.354 1 ↓
Hi High (pH 8-9.5) 1.28 2.58 -1.25 2 2 0 29 210.346 1 ↓
Lo Low (pH 4.5-6) 1.28 4.73 -28.33 3 2 1 30 211.354 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-methyl-2-(3-thienyl)azepan-3-amine (2S,3R)-1-methyl-2-(3-thienyl)az…

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) 1.28 2.21 -37.1 3 2 1 31 211.354 1 ↓
Hi High (pH 8-9.5) 1.28 2.05 -1.43 2 2 0 29 210.346 1 ↓
Lo Low (pH 4.5-6) 1.28 4.32 -31.7 3 2 1 30 211.354 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-ethyl-2-(3-thienyl)azepan-3-amine (2S,3S)-1-ethyl-2-(3-thienyl)aze…

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) 1.66 3.55 -37.08 3 2 1 31 225.381 2 ↓
Mid Mid (pH 6-8) 1.66 3.4 -1.15 2 2 0 29 224.373 2 ↓
Mid Mid (pH 6-8) 1.66 5.45 -26.65 3 2 1 30 225.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-ethyl-2-(3-thienyl)azepan-3-amine (2S,3R)-1-ethyl-2-(3-thienyl)aze…

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) 1.66 3.69 -35.97 3 2 1 31 225.381 2 ↓
Mid Mid (pH 6-8) 1.66 3.21 -1.24 2 2 0 29 224.373 2 ↓
Mid Mid (pH 6-8) 1.66 5.16 -29.56 3 2 1 30 225.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-propyl-2-(3-thienyl)azepan-3-amine (2S,3S)-1-propyl-2-(3-thienyl)az…

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) 2.16 4.3 -37.25 3 2 1 31 239.408 3 ↓
Hi High (pH 8-9.5) 2.16 4.16 -1.03 2 2 0 29 238.4 3 ↓
Mid Mid (pH 6-8) 2.16 6.2 -27.06 3 2 1 30 239.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-propyl-2-(3-thienyl)azepan-3-amine (2S,3R)-1-propyl-2-(3-thienyl)az…

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) 2.16 4.45 -36.09 3 2 1 31 239.408 3 ↓
Hi High (pH 8-9.5) 2.16 3.96 -1.14 2 2 0 29 238.4 3 ↓
Mid Mid (pH 6-8) 2.16 5.89 -30.13 3 2 1 30 239.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-isopropyl-2-(3-thienyl)azepan-3-amine (2S,3S)-1-isopropyl-2-(3-thienyl…

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) 1.96 3.83 -36.99 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 1.96 3.61 -0.88 2 2 0 29 238.4 2 ↓
Mid Mid (pH 6-8) 1.96 5.84 -105.92 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-isopropyl-2-(3-thienyl)azepan-3-amine (2S,3R)-1-isopropyl-2-(3-thienyl…

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) 1.96 4 -36.04 3 2 1 31 239.408 2 ↓
Hi High (pH 8-9.5) 1.96 3.73 -0.75 2 2 0 29 238.4 2 ↓
Mid Mid (pH 6-8) 1.96 5.75 -102.82 4 2 2 32 240.416 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]-N-methyl-methanamine 1-[(2S,3S)-2-(2,5-dimethyl-3-thi…

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) 3.02 6.11 -36.79 2 2 1 20 267.462 3 ↓
Mid Mid (pH 6-8) 3.02 8.31 -99.62 3 2 2 21 268.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-2-(2,5-dimethyl-3-thi…

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) 3.02 6.58 -36.64 2 2 1 20 267.462 3 ↓
Mid Mid (pH 6-8) 3.02 8.6 -96.68 3 2 2 21 268.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]-N-methyl-methanamine 1-[(2S,3R)-2-(2,5-dimethyl-3-thi…

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) 3.02 6.62 -36.84 2 2 1 20 267.462 3 ↓
Mid Mid (pH 6-8) 3.02 8.6 -96.33 3 2 2 21 268.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-2-(2,5-dimethyl-3-thi…

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) 3.02 6.13 -36.85 2 2 1 20 267.462 3 ↓
Mid Mid (pH 6-8) 3.02 8.34 -99.72 3 2 2 21 268.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(3-thienyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(3-thieny…

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) 2.60 5.42 -35.45 2 2 1 20 253.435 4 ↓
Mid Mid (pH 6-8) 2.60 7.63 -99.31 3 2 2 21 254.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(3-thienyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(3-thieny…

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) 2.60 6 -35.56 2 2 1 20 253.435 4 ↓
Mid Mid (pH 6-8) 2.60 7.98 -96.53 3 2 2 21 254.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-2-(2,5-dimethyl-3-th…

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) 3.04 6.97 -35.55 2 2 1 20 281.489 4 ↓
Mid Mid (pH 6-8) 3.04 9.17 -99.88 3 2 2 21 282.497 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-2-(2,5-dimethyl-3-th…

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) 3.04 7.47 -35.63 2 2 1 20 281.489 4 ↓
Mid Mid (pH 6-8) 3.04 9.43 -96.32 3 2 2 21 282.497 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(3-thienyl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3S)-1-methyl-2-(3-thieny…

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) 3.10 6.17 -36.37 2 2 1 20 267.462 5 ↓
Mid Mid (pH 6-8) 3.10 8.38 -101.13 3 2 2 21 268.47 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(3-thienyl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3R)-1-methyl-2-(3-thieny…

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) 3.10 6.75 -36.38 2 2 1 20 267.462 5 ↓
Mid Mid (pH 6-8) 3.10 8.73 -98.3 3 2 2 21 268.47 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]methyl]propan-1-amine N-[[(2S,3S)-2-(2,5-dimethyl-3-th…

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) 3.55 7.72 -36.38 2 2 1 20 295.516 5 ↓
Mid Mid (pH 6-8) 3.55 9.92 -101.72 3 2 2 21 296.524 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]methyl]propan-1-amine N-[[(2S,3R)-2-(2,5-dimethyl-3-th…

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) 3.55 8.22 -36.43 2 2 1 20 295.516 5 ↓
Mid Mid (pH 6-8) 3.55 10.19 -98.08 3 2 2 21 296.524 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-1-methyl-2-(3-thienyl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3S)-1-methyl-2-(3-thieny…

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) 3.25 5.95 -34.11 2 2 1 20 267.462 4 ↓
Mid Mid (pH 6-8) 3.25 8.14 -97.99 3 2 2 21 268.47 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-1-methyl-2-(3-thienyl)azepan-3-yl]methyl]propan-2-amine N-[[(2S,3R)-1-methyl-2-(3-thieny…

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) 3.25 6.53 -34.29 2 2 1 20 267.462 4 ↓
Mid Mid (pH 6-8) 3.25 8.49 -95.68 3 2 2 21 268.47 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]methyl]propan-2-amine N-[[(2S,3S)-2-(2,5-dimethyl-3-th…

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) 3.69 7.49 -34.17 2 2 1 20 295.516 4 ↓
Mid Mid (pH 6-8) 3.69 9.69 -98.33 3 2 2 21 296.524 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3S)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]methyl]propan-2-amine N-[[(2R,3S)-2-(2,5-dimethyl-3-th…

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) 3.69 7.97 -34.05 2 2 1 20 295.516 4 ↓
Mid Mid (pH 6-8) 3.69 9.99 -95.88 3 2 2 21 296.524 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]methyl]propan-2-amine N-[[(2S,3R)-2-(2,5-dimethyl-3-th…

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) 3.69 7.99 -34.41 2 2 1 20 295.516 4 ↓
Mid Mid (pH 6-8) 3.69 9.98 -95.24 3 2 2 21 296.524 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-methyl-azepan-3-yl]methyl]propan-2-amine N-[[(2R,3R)-2-(2,5-dimethyl-3-th…

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) 3.69 7.51 -34.24 2 2 1 20 295.516 4 ↓
Mid Mid (pH 6-8) 3.69 9.7 -99.02 3 2 2 21 296.524 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-ethyl-azepan-3-yl]methanamine [(2R,3R)-2-(2,5-dimethyl-3-thien…

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 4.98 -42.38 3 2 1 31 267.462 3 ↓
Mid Mid (pH 6-8) 2.41 7.08 -103.4 4 2 2 32 268.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(2,5-dimethyl-3-thienyl)-1-ethyl-azepan-3-yl]methanamine [(2R,3S)-2-(2,5-dimethyl-3-thien…

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 4.58 -43.03 3 2 1 31 267.462 3 ↓
Mid Mid (pH 6-8) 2.41 6.73 -101.37 4 2 2 32 268.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-1-ethyl-2-(3-thienyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-1-ethyl-2-(3-thienyl)…

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 5.49 -37.33 2 2 1 20 253.435 4 ↓
Mid Mid (pH 6-8) 2.95 7.57 -98.22 3 2 2 21 254.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-1-ethyl-2-(3-thienyl)azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-1-ethyl-2-(3-thienyl)…

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 5.82 -36.55 2 2 1 20 253.435 4 ↓
Mid Mid (pH 6-8) 2.95 7.77 -95.87 3 2 2 21 254.443 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-ethyl-azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-2-(2,5-dimethyl-3-thi…

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) 3.40 6.86 -37.27 2 2 1 20 281.489 4 ↓
Mid Mid (pH 6-8) 3.40 8.97 -98.2 3 2 2 21 282.497 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-2-(2,5-dimethyl-3-thienyl)-1-ethyl-azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-2-(2,5-dimethyl-3-thi…

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) 3.40 7.32 -36.74 2 2 1 20 281.489 4 ↓
Mid Mid (pH 6-8) 3.40 9.21 -95.57 3 2 2 21 282.497 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-propyl-2-(3-thienyl)azepan-3-yl]methanamine [(2R,3R)-1-propyl-2-(3-thienyl)a…

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) 2.47 6.45 -104.68 4 2 2 32 254.443 4 ↓
Mid Mid (pH 6-8) 2.47 4.35 -42.62 3 2 1 31 253.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-propyl-2-(3-thienyl)azepan-3-yl]methanamine [(2R,3S)-1-propyl-2-(3-thienyl)a…

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) 2.47 6.63 -101.95 4 2 2 32 254.443 4 ↓
Mid Mid (pH 6-8) 2.47 4.69 -41.56 3 2 1 31 253.435 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-propyl-azepan-3-yl]methanamine [(2R,3R)-2-(2,5-dimethyl-3-thien…

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 7.84 -104.61 4 2 2 32 282.497 4 ↓
Mid Mid (pH 6-8) 2.92 5.73 -42.48 3 2 1 31 281.489 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(2,5-dimethyl-3-thienyl)-1-propyl-azepan-3-yl]methanamine [(2R,3S)-2-(2,5-dimethyl-3-thien…

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 8.09 -101.66 4 2 2 32 282.497 4 ↓
Mid Mid (pH 6-8) 2.92 6.18 -41.72 3 2 1 31 281.489 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3R)-1-propyl-2-(3-thienyl)azepan-3-yl]methanamine N-methyl-1-[(2R,3R)-1-propyl-2-(…

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) 3.45 8.32 -99.4 3 2 2 21 268.47 5 ↓
Mid Mid (pH 6-8) 3.45 6.24 -37.45 2 2 1 20 267.462 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3S)-1-propyl-2-(3-thienyl)azepan-3-yl]methanamine N-methyl-1-[(2R,3S)-1-propyl-2-(…

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) 3.45 7.96 -97.61 3 2 2 21 268.47 5 ↓
Mid Mid (pH 6-8) 3.45 5.82 -37.82 2 2 1 20 267.462 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-2-(2,5-dimethyl-3-thienyl)-1-propyl-azepan-3-yl]-N-methyl-methanamine 1-[(2R,3R)-2-(2,5-dimethyl-3-thi…

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) 3.90 9.72 -99.43 3 2 2 21 296.524 5 ↓
Mid Mid (pH 6-8) 3.90 7.61 -37.4 2 2 1 20 295.516 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-2-(2,5-dimethyl-3-thienyl)-1-propyl-azepan-3-yl]-N-methyl-methanamine 1-[(2R,3S)-2-(2,5-dimethyl-3-thi…

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) 3.90 9.95 -96.84 3 2 2 21 296.524 5 ↓
Mid Mid (pH 6-8) 3.90 8.05 -36.76 2 2 1 20 295.516 5 ↓

Parameters Provided:

ring.id = 460967
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 = 460967 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=460967&filter.purchasability=annotated

Embed Link to Results