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| SMILES: | O1C(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C31H31N5O4/c32-29-26-30(34-20-33-29)36(21-35-26)31-28(39-18-24-14-8-3-9-15-24)27(38-17-23-12-6-2-7-13-23)25(40-31)19-37-16-22-10-4-1-5-11-22/h1-15,20-21,25,27-28,31H,16-19H2,(H2,32,33,34)/t25-,27-,28-,31+/m0/s1 |
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Potential Energy Epot(MMFF94)=165.926 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 537.62 g/mol | logS: -7.30192 | SlogP: 5.5882 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.197696 | Sterimol/B1: 4.71002 | Sterimol/B2: 5.61459 | Sterimol/B3: 5.69835 | |||
| Sterimol/B4: 8.09079 | Sterimol/L: 20.2237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 843.861 | Positive charged surface: 550.694 | Negative charged surface: 293.167 | Volume: 521.25 | |||
| Hydrophobic surface: 678.768 | Hydrophilic surface: 165.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.