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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(cc2)C)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1 |
| InChI: | InChI=1/C25H24N4O6/c1-14-2-5-16(6-3-14)27-25(30)35-21-12-32-22-18(11-31-23(21)22)29-24-26-9-8-17(28-24)15-4-7-19-20(10-15)34-13-33-19/h2-10,18,21-23H,11-13H2,1H3,(H,27,30)(H,26,28,29)/t18-,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=113.765 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.489 g/mol | logS: -6.16635 | SlogP: 3.37612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0180758 | Sterimol/B1: 3.51427 | Sterimol/B2: 3.62223 | Sterimol/B3: 4.11759 | |||
| Sterimol/B4: 5.62684 | Sterimol/L: 25.5825 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.136 | Positive charged surface: 552.684 | Negative charged surface: 233.476 | Volume: 429.875 | |||
| Hydrophobic surface: 611.529 | Hydrophilic surface: 180.607 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.