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| SMILES: | O=C(N(C)C)C(NC(=O)/C(/O)=C\C(=O)NCCc1ncccc1)Cc1ccccc1 |
| InChI: | InChI=1/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,15,18,27H,11,13-14H2,1-2H3,(H,24,28)(H,25,29)/b19-15+/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.474 g/mol | logS: -2.73568 | SlogP: 0.99784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0756331 | Sterimol/B1: 2.60644 | Sterimol/B2: 4.58006 | Sterimol/B3: 5.3137 | |||
| Sterimol/B4: 7.04983 | Sterimol/L: 18.2807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.466 | Positive charged surface: 447.211 | Negative charged surface: 215.255 | Volume: 398.25 | |||
| Hydrophobic surface: 526.244 | Hydrophilic surface: 136.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | ||||
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