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| SMILES: | O=C1N(Cc2ccccc2)C(=O)C2C1C(NC2(C(CC)C)C(=O)[O-])c1ncccc1 |
| InChI: | InChI=1/C23H25N3O4/c1-3-14(2)23(22(29)30)18-17(19(25-23)16-11-7-8-12-24-16)20(27)26(21(18)28)13-15-9-5-4-6-10-15/h4-12,14,17-19,25H,3,13H2,1-2H3,(H,29,30)/p-1/t14-,17+,18-,19+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=95.8004 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.462 g/mol | logS: -3.55485 | SlogP: 1.424 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.278444 | Sterimol/B1: 2.5995 | Sterimol/B2: 4.01691 | Sterimol/B3: 6.6139 | |||
| Sterimol/B4: 7.41815 | Sterimol/L: 14.5348 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.819 | Positive charged surface: 383.789 | Negative charged surface: 244.031 | Volume: 388.75 | |||
| Hydrophobic surface: 479.247 | Hydrophilic surface: 148.572 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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