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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(=O)C)C(NC(=O)Nc2cc(ccc2)C#N)C1 |
| InChI: | InChI=1/C23H22N4O6/c1-13(28)15-5-7-16(8-6-15)26-23(30)33-19-12-32-20-18(11-31-21(19)20)27-22(29)25-17-4-2-3-14(9-17)10-24/h2-9,18-21H,11-12H2,1H3,(H,26,30)(H2,25,27,29)/t18-,19+,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=115.063 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.451 g/mol | logS: -4.7476 | SlogP: 2.66588 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0179729 | Sterimol/B1: 3.153 | Sterimol/B2: 3.72118 | Sterimol/B3: 5.22383 | |||
| Sterimol/B4: 5.75816 | Sterimol/L: 24.7985 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.152 | Positive charged surface: 476.701 | Negative charged surface: 279.451 | Volume: 405 | |||
| Hydrophobic surface: 496.471 | Hydrophilic surface: 259.681 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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.