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| SMILES: | O1C2C(OCC2NC(=O)c2cc3OCOc3cc2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1 |
| InChI: | InChI=1/C25H24N4O6/c1-31-16-5-2-14(3-6-16)17-8-9-26-25(28-17)29-19-12-33-22-18(11-32-23(19)22)27-24(30)15-4-7-20-21(10-15)35-13-34-20/h2-10,18-19,22-23H,11-13H2,1H3,(H,27,30)(H,26,28,29)/t18-,19-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=124.114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.489 g/mol | logS: -5.61003 | SlogP: 2.2576 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0135287 | Sterimol/B1: 2.61123 | Sterimol/B2: 3.60979 | Sterimol/B3: 3.67773 | |||
| Sterimol/B4: 7.9769 | Sterimol/L: 25.9686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.624 | Positive charged surface: 548.476 | Negative charged surface: 225.613 | Volume: 429.125 | |||
| Hydrophobic surface: 607.401 | Hydrophilic surface: 172.223 | |||||
| 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.