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| SMILES: | Fc1cc2[nH]c(cc2cc1C(=[NH2+])N)-c1cccc(OC2CCCCC2C)c1O |
| InChI: | InChI=1/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/p+1/t12-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.7515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.459 g/mol | logS: -6.15477 | SlogP: 3.1015 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0278776 | Sterimol/B1: 2.34126 | Sterimol/B2: 2.44188 | Sterimol/B3: 5.23061 | |||
| Sterimol/B4: 7.39671 | Sterimol/L: 20.545 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.999 | Positive charged surface: 432.216 | Negative charged surface: 208.425 | Volume: 365.375 | |||
| Hydrophobic surface: 470.959 | Hydrophilic surface: 175.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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