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| SMILES: | O1C2C(OCC2NC(=O)CCCC(O)=O)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1 |
| InChI: | InChI=1/C22H24N4O7/c27-18(2-1-3-19(28)29)24-14-9-30-21-15(10-31-20(14)21)26-22-23-7-6-13(25-22)12-4-5-16-17(8-12)33-11-32-16/h4-8,14-15,20-21H,1-3,9-11H2,(H,24,27)(H,28,29)(H,23,25,26)/t14-,15-,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=83.0525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.455 g/mol | logS: -3.7532 | SlogP: 1.1901 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0162171 | Sterimol/B1: 3.59144 | Sterimol/B2: 3.67876 | Sterimol/B3: 5.05284 | |||
| Sterimol/B4: 6.73469 | Sterimol/L: 24.7544 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.169 | Positive charged surface: 547.192 | Negative charged surface: 205.442 | Volume: 404.25 | |||
| Hydrophobic surface: 488.329 | Hydrophilic surface: 269.84 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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