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| SMILES: | O1C(C)C(N(C)C)C(O)C(O)C1OC1CCC(OC1C)N1C=CC(=NC1=O)N |
| InChI: | InChI=1/C18H30N4O6/c1-9-11(5-6-13(26-9)22-8-7-12(19)20-18(22)25)28-17-16(24)15(23)14(21(3)4)10(2)27-17/h7-11,13-17,23-24H,5-6H2,1-4H3,(H2,19,20,25)/t9-,10+,11-,13-,14-,15-,16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=157.343 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.46 g/mol | logS: -1.54565 | SlogP: -0.4001 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170829 | Sterimol/B1: 2.32212 | Sterimol/B2: 2.97771 | Sterimol/B3: 6.34534 | |||
| Sterimol/B4: 8.57985 | Sterimol/L: 15.2432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.073 | Positive charged surface: 491.631 | Negative charged surface: 133.441 | Volume: 363.25 | |||
| Hydrophobic surface: 409.745 | Hydrophilic surface: 215.328 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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
