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| SMILES: | O(C)c1cc(ccc1)CC(NC(=O)C)C(=O)NC1CCN(CC1)C(=O)c1nccnc1 |
| InChI: | InChI=1/C22H27N5O4/c1-15(28)25-19(13-16-4-3-5-18(12-16)31-2)21(29)26-17-6-10-27(11-7-17)22(30)20-14-23-8-9-24-20/h3-5,8-9,12,14,17,19H,6-7,10-11,13H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=152.655 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.489 g/mol | logS: -1.84629 | SlogP: 0.95337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0959032 | Sterimol/B1: 2.18984 | Sterimol/B2: 4.43684 | Sterimol/B3: 5.76776 | |||
| Sterimol/B4: 8.89281 | Sterimol/L: 20.4006 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.83 | Positive charged surface: 544.031 | Negative charged surface: 173.799 | Volume: 400.625 | |||
| Hydrophobic surface: 585.067 | Hydrophilic surface: 132.763 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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: no related molecules available.