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| SMILES: | O(C)c1ccc(cc1)CN(C(C(=O)NC1CCCCC1)c1ccccc1)C(=O)c1nccnc1 |
| InChI: | InChI=1/C27H30N4O3/c1-34-23-14-12-20(13-15-23)19-31(27(33)24-18-28-16-17-29-24)25(21-8-4-2-5-9-21)26(32)30-22-10-6-3-7-11-22/h2,4-5,8-9,12-18,22,25H,3,6-7,10-11,19H2,1H3,(H,30,32)/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=185.523 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.562 g/mol | logS: -4.29155 | SlogP: 4.6797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.242404 | Sterimol/B1: 2.34369 | Sterimol/B2: 4.53217 | Sterimol/B3: 6.03562 | |||
| Sterimol/B4: 10.1323 | Sterimol/L: 15.8563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.715 | Positive charged surface: 497.803 | Negative charged surface: 174.912 | Volume: 443.75 | |||
| Hydrophobic surface: 586.33 | Hydrophilic surface: 86.385 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.