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| SMILES: | O=C(Nc1ccccc1C(=O)Nc1ccc(cc1)C(C)C)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C24H26N2O4/c1-15(2)16-11-13-17(14-12-16)25-23(28)20-9-5-6-10-21(20)26-22(27)18-7-3-4-8-19(18)24(29)30/h3-6,9-15,18-19H,7-8H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/p-1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=44.26 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.474 g/mol | logS: -5.24907 | SlogP: 3.3331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0656924 | Sterimol/B1: 2.64961 | Sterimol/B2: 3.46916 | Sterimol/B3: 5.33304 | |||
| Sterimol/B4: 8.70997 | Sterimol/L: 17.3341 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.579 | Positive charged surface: 403.524 | Negative charged surface: 264.055 | Volume: 395.875 | |||
| Hydrophobic surface: 510.47 | Hydrophilic surface: 157.109 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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