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| SMILES: | Fc1cc(ccc1)-c1nc(ncc1)NC1C2OCC(OC(=O)Nc3cc(ccc3)C(=O)C)C2OC1 |
| InChI: | InChI=1/C25H23FN4O5/c1-14(31)15-4-3-7-18(11-15)28-25(32)35-21-13-34-22-20(12-33-23(21)22)30-24-27-9-8-19(29-24)16-5-2-6-17(26)10-16/h2-11,20-23H,12-13H2,1H3,(H,28,32)(H,27,29,30)/t20-,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=107.136 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.48 g/mol | logS: -6.34458 | SlogP: 3.6807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0220616 | Sterimol/B1: 2.61271 | Sterimol/B2: 2.61869 | Sterimol/B3: 4.47628 | |||
| Sterimol/B4: 5.9743 | Sterimol/L: 24.8421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.122 | Positive charged surface: 492.002 | Negative charged surface: 279.261 | Volume: 430.25 | |||
| Hydrophobic surface: 615.022 | Hydrophilic surface: 161.1 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.