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| SMILES: | O1C2C(OCC2OC(=O)Nc2cc(OC)ccc2)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1 |
| InChI: | InChI=1/C25H24N4O7/c1-31-16-4-2-3-15(10-16)27-25(30)36-21-12-33-22-18(11-32-23(21)22)29-24-26-8-7-17(28-24)14-5-6-19-20(9-14)35-13-34-19/h2-10,18,21-23H,11-13H2,1H3,(H,27,30)(H,26,28,29)/t18-,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=123.902 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.488 g/mol | logS: -5.74281 | SlogP: 3.0763 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0207206 | Sterimol/B1: 2.17807 | Sterimol/B2: 2.98016 | Sterimol/B3: 4.69555 | |||
| Sterimol/B4: 6.77086 | Sterimol/L: 25.1393 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 798.207 | Positive charged surface: 578.055 | Negative charged surface: 214.961 | Volume: 437.5 | |||
| Hydrophobic surface: 609.52 | Hydrophilic surface: 188.687 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.