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| SMILES: | O(Cc1ccccc1)C(=O)NN(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C |
| InChI: | InChI=1/C22H25N5O4/c1-27(26-22(30)31-14-15-7-3-2-4-8-15)13-20(28)25-19(21(23)29)11-16-12-24-18-10-6-5-9-17(16)18/h2-10,12,19,24H,11,13-14H2,1H3,(H2,23,29)(H,25,28)(H,26,30)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=106.242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.473 g/mol | logS: -3.9511 | SlogP: 1.72007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12805 | Sterimol/B1: 2.10074 | Sterimol/B2: 2.62333 | Sterimol/B3: 5.95434 | |||
| Sterimol/B4: 9.75813 | Sterimol/L: 17.1043 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.048 | Positive charged surface: 465.807 | Negative charged surface: 251.609 | Volume: 404.625 | |||
| Hydrophobic surface: 511.024 | Hydrophilic surface: 209.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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.