UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-cycloheptyl-3-methyl-piperazine (3R)-1-cycloheptyl-3-methyl-pipe…

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) 2.73 4.01 -34.69 2 2 1 20 197.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-cycloheptyl-3-methyl-piperazine (3S)-1-cycloheptyl-3-methyl-pipe…

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) 2.73 4.03 -34.67 2 2 1 20 197.346 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-1-cycloheptyl-2,5-dimethyl-piperazine (2R,5R)-1-cycloheptyl-2,5-dimeth…

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 4.58 -34.36 2 2 1 20 211.373 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-1-cycloheptyl-2,5-dimethyl-piperazine (2S,5R)-1-cycloheptyl-2,5-dimeth…

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 4.56 -34.75 2 2 1 20 211.373 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-1-cycloheptyl-2,5-dimethyl-piperazine (2R,5S)-1-cycloheptyl-2,5-dimeth…

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 4.54 -34.79 2 2 1 20 211.373 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-1-cycloheptyl-2,5-dimethyl-piperazine (2S,5S)-1-cycloheptyl-2,5-dimeth…

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 4.61 -34.44 2 2 1 20 211.373 1 ↓

Analogs

36170740
36170740

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-propylpiperazin-1-yl)cycloheptyl]methanamine [1-(4-propylpiperazin-1-yl)cyclo…

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) 2.40 5.36 -101.45 4 3 2 35 255.45 4 ↓
Hi High (pH 8-9.5) 2.40 2.99 -43.37 3 3 1 34 254.442 4 ↓
Mid Mid (pH 6-8) 2.40 4.78 -124.44 4 3 2 35 255.45 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,2R)-2-(aminomethyl)cycloheptyl]piperazin-1-yl]ethanol 2-[4-[(1R,2R)-2-(aminomethyl)cyc…

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) 0.68 0.51 -115.01 5 4 2 56 257.422 4 ↓
Mid Mid (pH 6-8) 0.68 -1.15 -47.14 4 4 1 54 256.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R,2S)-2-(aminomethyl)cycloheptyl]piperazin-1-yl]ethanol 2-[4-[(1R,2S)-2-(aminomethyl)cyc…

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) 0.68 0.81 -114.77 5 4 2 56 257.422 4 ↓
Mid Mid (pH 6-8) 0.68 -0.48 -45.84 4 4 1 54 256.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S,2R)-2-(aminomethyl)cycloheptyl]piperazin-1-yl]ethanol 2-[4-[(1S,2R)-2-(aminomethyl)cyc…

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) 0.68 0.83 -115.53 5 4 2 56 257.422 4 ↓
Mid Mid (pH 6-8) 0.68 -0.54 -46.64 4 4 1 54 256.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S,2S)-2-(aminomethyl)cycloheptyl]piperazin-1-yl]ethanol 2-[4-[(1S,2S)-2-(aminomethyl)cyc…

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) 0.68 0.87 -114.3 5 4 2 56 257.422 4 ↓
Mid Mid (pH 6-8) 0.68 -0.8 -46.86 4 4 1 54 256.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cycloheptyl-4-propylsulfonyl-piperazine 1-cycloheptyl-4-propylsulfonyl-p…

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) 2.90 3.99 -8.43 0 4 0 41 288.457 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptyl]methanamine [(1R,2R)-2-[4-[(1R)-1-methylprop…

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) 2.52 5.65 -94.74 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.52 3.67 -44.3 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptyl]methanamine [(1R,2R)-2-[4-[(1S)-1-methylprop…

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) 2.52 5.61 -95.01 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.52 3.82 -44.05 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptyl]methanamine [(1R,2S)-2-[4-[(1R)-1-methylprop…

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) 2.52 6.05 -96.96 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.52 4.15 -43.28 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptyl]methanamine [(1R,2S)-2-[4-[(1S)-1-methylprop…

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) 2.52 6.07 -96.42 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.52 4.12 -43.47 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptyl]methanamine [1-[4-[(1R)-1-methylpropyl]piper…

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) 2.73 5.54 -99.24 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.73 3.67 -40.8 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptyl]methanamine [1-[4-[(1S)-1-methylpropyl]piper…

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) 2.73 5.74 -98.04 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.73 3.7 -41.24 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2R)-N-methyl-2-[4-[(1R)-1-me…

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) 3.12 7.25 -91.94 3 3 2 24 269.477 4 ↓
Hi High (pH 8-9.5) 3.12 6.1 -30.42 2 3 1 20 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-methyl-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2R)-N-methyl-2-[4-[(1S)-1-me…

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) 3.12 7.25 -91.47 3 3 2 24 269.477 4 ↓
Hi High (pH 8-9.5) 3.12 6.01 -30.41 2 3 1 20 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-methyl-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2S)-N-methyl-2-[4-[(1R)-1-me…

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) 3.12 7.34 -92.16 3 3 2 24 269.477 4 ↓
Hi High (pH 8-9.5) 3.12 5.9 -29.15 2 3 1 20 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-methyl-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2S)-N-methyl-2-[4-[(1S)-1-me…

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) 3.12 7.37 -91.75 3 3 2 24 269.477 4 ↓
Hi High (pH 8-9.5) 3.12 5.92 -29.18 2 3 1 20 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2R)-2-[4-[(1R)-1-methylpropy…

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) 2.21 5.09 -96.42 4 3 2 35 255.45 3 ↓
Hi High (pH 8-9.5) 2.21 3.26 -40.17 3 3 1 34 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2R)-2-[4-[(1S)-1-methylpropy…

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) 2.21 5.02 -96.85 4 3 2 35 255.45 3 ↓
Hi High (pH 8-9.5) 2.21 3.21 -40.18 3 3 1 34 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2S)-2-[4-[(1R)-1-methylpropy…

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) 2.21 5.54 -97.48 4 3 2 35 255.45 3 ↓
Hi High (pH 8-9.5) 2.21 3.66 -38.5 3 3 1 34 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2S)-2-[4-[(1S)-1-methylpropy…

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) 2.21 5.59 -96.98 4 3 2 35 255.45 3 ↓
Hi High (pH 8-9.5) 2.21 3.7 -38.63 3 3 1 34 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2R)-N-ethyl-2-[4-[(1R)-1-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) 3.50 8.1 -91.14 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.50 6.23 -32.43 2 3 1 23 282.496 5 ↓
Hi High (pH 8-9.5) 3.50 7.01 -30.5 2 3 1 20 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-ethyl-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2R)-N-ethyl-2-[4-[(1S)-1-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) 3.50 8.1 -90.68 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.50 6.93 -30.47 2 3 1 20 282.496 5 ↓
Hi High (pH 8-9.5) 3.50 6.21 -32.55 2 3 1 23 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-ethyl-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2S)-N-ethyl-2-[4-[(1R)-1-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) 3.50 8.2 -91.1 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.50 6.4 -31.88 2 3 1 23 282.496 5 ↓
Hi High (pH 8-9.5) 3.50 6.9 -29.35 2 3 1 20 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-ethyl-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptanamine (1S,2S)-N-ethyl-2-[4-[(1S)-1-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) 3.50 8.22 -90.67 3 3 2 24 283.504 5 ↓
Hi High (pH 8-9.5) 3.50 6.86 -29.17 2 3 1 20 282.496 5 ↓
Hi High (pH 8-9.5) 3.50 6.35 -31.92 2 3 1 23 282.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-N-propyl-cycloheptanamine (1R,2S)-2-[4-[(1S)-1-methylpropy…

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) 4.00 8.87 -92.67 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 4.00 6.98 -33.02 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-N-propyl-cycloheptanamine (1S,2S)-2-[4-[(1S)-1-methylpropy…

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) 4.00 8.99 -92.36 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 4.00 7.21 -32.56 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-N-propyl-cycloheptanamine (1R,2R)-2-[4-[(1S)-1-methylpropy…

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) 4.00 9.02 -92.71 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 4.00 7.12 -32.51 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]-N-propyl-cycloheptanamine (1S,2R)-2-[4-[(1S)-1-methylpropy…

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) 4.00 8.87 -92.28 3 3 2 24 297.531 6 ↓
Hi High (pH 8-9.5) 4.00 6.97 -33.09 2 3 1 23 296.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptanecarbonitrile (1S,2R)-2-[4-[(1R)-1-methylpropy…

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) 3.50 7.57 -38.08 1 3 1 31 264.437 3 ↓
Hi High (pH 8-9.5) 3.50 5.64 -6.33 0 3 0 30 263.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptanecarbonitrile (1S,2R)-2-[4-[(1S)-1-methylpropy…

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) 3.50 7.59 -38.19 1 3 1 31 264.437 3 ↓
Hi High (pH 8-9.5) 3.50 5.7 -6.34 0 3 0 30 263.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptanecarbonitrile (1S,2S)-2-[4-[(1R)-1-methylpropy…

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) 3.50 8.05 -34.34 1 3 1 31 264.437 3 ↓
Hi High (pH 8-9.5) 3.50 6.27 -4.98 0 3 0 30 263.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptanecarbonitrile (1S,2S)-2-[4-[(1S)-1-methylpropy…

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) 3.50 8.05 -34.42 1 3 1 31 264.437 3 ↓
Hi High (pH 8-9.5) 3.50 6.2 -5 0 3 0 30 263.429 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-(4-isobutylpiperazin-1-yl)cycloheptyl]methanamine [(1R,2R)-2-(4-isobutylpiperazin-…

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) 2.44 5.93 -97.29 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.44 3.93 -44.12 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-(4-isobutylpiperazin-1-yl)cycloheptyl]methanamine [(1R,2S)-2-(4-isobutylpiperazin-…

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) 2.44 6.42 -98.77 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.44 4.43 -43.28 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-2-(4-isobutylpiperazin-1-yl)cycloheptyl]methanamine [(1S,2R)-2-(4-isobutylpiperazin-…

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) 2.44 6.4 -99.19 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.44 4.43 -43.28 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-2-(4-isobutylpiperazin-1-yl)cycloheptyl]methanamine [(1S,2S)-2-(4-isobutylpiperazin-…

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) 2.44 6.23 -99.24 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.44 4.25 -44.22 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-isobutylpiperazin-1-yl)cycloheptyl]methanamine [1-(4-isobutylpiperazin-1-yl)cyc…

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) 2.64 5.96 -100.63 4 3 2 35 269.477 4 ↓
Hi High (pH 8-9.5) 2.64 4.16 -40.77 3 3 1 34 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(4-isobutylpiperazin-1-yl)-N-methyl-cycloheptanamine (1S,2R)-2-(4-isobutylpiperazin-1…

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 7.6 -94.14 3 3 2 24 269.477 4 ↓
Hi High (pH 8-9.5) 3.03 6.52 -33.33 2 3 1 20 268.469 4 ↓
Hi High (pH 8-9.5) 3.03 5.62 -33.87 2 3 1 23 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(4-isobutylpiperazin-1-yl)-N-methyl-cycloheptanamine (1S,2S)-2-(4-isobutylpiperazin-1…

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 7.71 -94.52 3 3 2 24 269.477 4 ↓
Hi High (pH 8-9.5) 3.03 5.74 -33.14 2 3 1 23 268.469 4 ↓
Hi High (pH 8-9.5) 3.03 6.64 -33.73 2 3 1 20 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(4-isobutylpiperazin-1-yl)-N-methyl-cycloheptanamine (1R,2R)-2-(4-isobutylpiperazin-1…

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 7.72 -94.23 3 3 2 24 269.477 4 ↓
Hi High (pH 8-9.5) 3.03 5.72 -33.16 2 3 1 23 268.469 4 ↓
Hi High (pH 8-9.5) 3.03 6.74 -29.65 2 3 1 20 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(4-isobutylpiperazin-1-yl)-N-methyl-cycloheptanamine (1R,2S)-2-(4-isobutylpiperazin-1…

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 7.59 -93.82 3 3 2 24 269.477 4 ↓
Hi High (pH 8-9.5) 3.03 5.6 -33.83 2 3 1 23 268.469 4 ↓
Hi High (pH 8-9.5) 3.03 6.44 -29.73 2 3 1 20 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-(4-isobutylpiperazin-1-yl)cycloheptanamine (1S,2R)-2-(4-isobutylpiperazin-1…

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) 2.12 5.41 -98.7 4 3 2 35 255.45 3 ↓
Hi High (pH 8-9.5) 2.12 3.53 -40.07 3 3 1 34 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(4-isobutylpiperazin-1-yl)cycloheptanamine (1S,2S)-2-(4-isobutylpiperazin-1…

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) 2.12 5.92 -99.77 4 3 2 35 255.45 3 ↓
Hi High (pH 8-9.5) 2.12 3.97 -38.47 3 3 1 34 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(4-isobutylpiperazin-1-yl)cycloheptanamine (1R,2R)-2-(4-isobutylpiperazin-1…

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) 2.12 5.91 -99.73 4 3 2 35 255.45 3 ↓
Hi High (pH 8-9.5) 2.12 4.04 -38.41 3 3 1 34 254.442 3 ↓

Parameters Provided:

ring.id = 27371
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 = 27371 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27371&filter.purchasability=annotated

Embed Link to Results