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| SMILES: | O1C(CO)C(O)CC1n1c2nc(nc(OC)c2nc1)Nc1ccc(cc1)CCCC |
| InChI: | InChI=1/C21H27N5O4/c1-3-4-5-13-6-8-14(9-7-13)23-21-24-19-18(20(25-21)29-2)22-12-26(19)17-10-15(28)16(11-27)30-17/h6-9,12,15-17,27-28H,3-5,10-11H2,1-2H3,(H,23,24,25)/t15-,16+,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.2007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.478 g/mol | logS: -5.93813 | SlogP: 2.65727 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.036004 | Sterimol/B1: 2.42922 | Sterimol/B2: 3.05452 | Sterimol/B3: 5.28004 | |||
| Sterimol/B4: 7.17505 | Sterimol/L: 22.4433 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.731 | Positive charged surface: 547.776 | Negative charged surface: 169.955 | Volume: 394.875 | |||
| Hydrophobic surface: 497.991 | Hydrophilic surface: 219.74 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.