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| SMILES: | o1c2c(nc(nc2NCCCCCC(=O)[O-])-c2ccccc2)c2c1cccc2 |
| InChI: | InChI=1/C22H21N3O3/c26-18(27)13-5-2-8-14-23-22-20-19(16-11-6-7-12-17(16)28-20)24-21(25-22)15-9-3-1-4-10-15/h1,3-4,6-7,9-12H,2,5,8,13-14H2,(H,26,27)(H,23,24,25)/p-1 |
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Potential Energy Epot(MMFF94)=47.481 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.42 g/mol | logS: -7.08545 | SlogP: 3.7652 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00845666 | Sterimol/B1: 2.36715 | Sterimol/B2: 2.3792 | Sterimol/B3: 2.5633 | |||
| Sterimol/B4: 12.5424 | Sterimol/L: 19.4161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.249 | Positive charged surface: 400.515 | Negative charged surface: 269.185 | Volume: 360.875 | |||
| Hydrophobic surface: 521.37 | Hydrophilic surface: 158.879 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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