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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+/m0/s1 |
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Potential Energy Epot(MMFF94)=178.57 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: 0.192373 | Sterimol/B1: 2.14922 | Sterimol/B2: 3.80251 | Sterimol/B3: 5.43457 | |||
| Sterimol/B4: 8.11166 | Sterimol/L: 14.5787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.547 | Positive charged surface: 480.2 | Negative charged surface: 137.347 | Volume: 364.25 | |||
| Hydrophobic surface: 384.774 | Hydrophilic surface: 232.773 | |||||
| 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
