| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 8th, 2009 | 23 | Yes |
Popular Name: N'-[3-[3-(cycloheptylmethylamino)propylamino]propyl]-N-ethyl-propane-1,3-diamine N'-[3-[3-(cycloheptylmethylamino…
| 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 | 8.56 | -282.21 | 8 | 4 | 4 | 66 | 330.605 | 15 | ↓ |
| Hi High (pH 8-9.5) | 2.03 | 5.72 | -94.15 | 6 | 4 | 2 | 57 | 328.589 | 15 | ↓ |
| Mid Mid (pH 6-8) | 2.03 | 7.13 | -169.31 | 7 | 4 | 3 | 62 | 329.597 | 15 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80310-1-O | NCH82 (cluster #1 Of 1), Other | Other | 1700 | 0.35 | Functional ≤ 10μM |
| Z80878-2-O | NCI-H157 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 2), Other | Other | 500 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80310 | Z80310 | NCH82 | 700 | 0.37 | Functional ≤ 10μM |
| Z80878 | Z80878 | NCI-H157 (Non-small Cell Lung Carcinoma Cells) | 400 | 0.39 | Functional ≤ 10μM |
