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| SMILES: | O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)COC(c1ccccc1)(c1ccccc1)c 1ccccc1 |
| InChI: | InChI=1/C32H31N5O4/c1-31(2)40-26-24(39-30(27(26)41-31)37-20-36-25-28(33)34-19-35-29(25)37)18-38-32(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,19-20,24,26-27,30H,18H2,1-2H3,(H2,33,34,35)/t24-,26-,27-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=197.016 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 549.631 g/mol | logS: -8.16114 | SlogP: 5.2417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.203229 | Sterimol/B1: 3.22571 | Sterimol/B2: 3.63287 | Sterimol/B3: 8.16674 | |||
| Sterimol/B4: 9.20576 | Sterimol/L: 16.9151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 827.221 | Positive charged surface: 540.199 | Negative charged surface: 287.023 | Volume: 521.125 | |||
| Hydrophobic surface: 614.216 | Hydrophilic surface: 213.005 | |||||
| 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.