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| SMILES: | O(CC)c1ccc2c(cccc2)c1\C=N\NC(=O)C1C(CNC1=O)c1ccccc1 |
| InChI: | InChI=1/C24H23N3O3/c1-2-30-21-13-12-17-10-6-7-11-18(17)20(21)15-26-27-24(29)22-19(14-25-23(22)28)16-8-4-3-5-9-16/h3-13,15,19,22H,2,14H2,1H3,(H,25,28)(H,27,29)/b26-15+/t19-,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=114.695 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.466 g/mol | logS: -5.80754 | SlogP: 3.2184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0889684 | Sterimol/B1: 2.55884 | Sterimol/B2: 3.49807 | Sterimol/B3: 5.88777 | |||
| Sterimol/B4: 9.13352 | Sterimol/L: 17.5637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.826 | Positive charged surface: 430.615 | Negative charged surface: 238.119 | Volume: 388.375 | |||
| Hydrophobic surface: 542.292 | Hydrophilic surface: 137.534 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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