In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
May 13th, 2010 | 21 | Yes |
Popular Name: 2-[4-[3-(aminomethyl)-5,6,7,8-tetrahydroquinolin-2-yl]piperazin-1-yl]ethanol 2-[4-[3-(aminomethyl)-5,6,7,8-te…
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) | 0.93 | 2.22 | -100.82 | 5 | 5 | 2 | 68 | 292.427 | 4 | ↓ |
Mid Mid (pH 6-8) | 0.93 | 1.8 | -48.03 | 4 | 5 | 1 | 67 | 291.419 | 4 | ↓ |
Mid Mid (pH 6-8) | 0.93 | 4.1 | -101.12 | 5 | 5 | 2 | 68 | 292.427 | 4 | ↓ |
Lo Low (pH 4.5-6) | 0.93 | 4.52 | -186.37 | 6 | 5 | 3 | 70 | 293.435 | 4 | ↓ |
Popular Name: DNC010256 DNC010256
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 | 6.71 | -90.82 | 3 | 3 | 2 | 34 | 219.332 | 1 | ↓ |
Hi High (pH 8-9.5) | 1.85 | 5.39 | -23.48 | 2 | 3 | 1 | 29 | 218.324 | 1 | ↓ |
Mid Mid (pH 6-8) | 1.85 | 6.41 | -42.12 | 2 | 3 | 1 | 33 | 218.324 | 1 | ↓ |
Popular Name: 2-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-(4-propylpiperazin-1-yl)-5,6,7…
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 | 10.45 | -34.52 | 1 | 4 | 1 | 44 | 285.415 | 3 | ↓ |
Mid Mid (pH 6-8) | 3.01 | 8.24 | -5.71 | 0 | 4 | 0 | 43 | 284.407 | 3 | ↓ |
Popular Name: 2-[2-[ethyl(methyl)amino]ethylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-[2-[ethyl(methyl)amino]ethylam…
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 | 8.29 | -36.64 | 2 | 4 | 1 | 53 | 259.377 | 5 | ↓ |
Hi High (pH 8-9.5) | 2.40 | 5.98 | -4.76 | 1 | 4 | 0 | 52 | 258.369 | 5 | ↓ |
Popular Name: 2-(piperazin-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile 2-(piperazin-1-yl)-5,6,7,8-tetra…
Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
---|---|---|---|---|---|---|---|---|---|---|
Ref Reference (pH 7) | 1.54 | 5.79 | -42.98 | 2 | 4 | 1 | 57 | 243.334 | 1 | ↓ |
Hi High (pH 8-9.5) | 1.54 | 4.38 | -6.54 | 1 | 4 | 0 | 52 | 242.326 | 1 | ↓ |
Popular Name: 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydroquinoline 2-(4-methylpiperazin-1-yl)-5,6,7…
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) | 2.45 | 7.65 | -86.56 | 2 | 3 | 2 | 22 | 233.359 | 1 | ↓ |
Popular Name: 1-butyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile 1-butyl-3-[4-(2-hydroxyethyl)pip…
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 | 5.68 | -8.41 | 1 | 5 | 0 | 63 | 342.487 | 6 | ↓ |
Mid Mid (pH 6-8) | 3.29 | 8.04 | -36.61 | 2 | 5 | 1 | 65 | 343.495 | 6 | ↓ |
Mid Mid (pH 6-8) | 3.29 | 6.04 | -35.43 | 2 | 5 | 1 | 65 | 343.495 | 6 | ↓ |