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| SMILES: | O=C1N(CC(=O)NC(=O)NC23CC4CC(C2)CC(C3)C4)C(=O)NC1(C)c1ccccc1 |
| InChI: | InChI=1/C23H28N4O4/c1-22(17-5-3-2-4-6-17)19(29)27(21(31)26-22)13-18(28)24-20(30)25-23-10-14-7-15(11-23)9-16(8-14)12-23/h2-6,14-16H,7-13H2,1H3,(H,26,31)(H2,24,25,28,30)/t14-,15+,16-,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.6698 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.501 g/mol | logS: -5.35718 | SlogP: 2.5597 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0552054 | Sterimol/B1: 2.22896 | Sterimol/B2: 3.17562 | Sterimol/B3: 5.61988 | |||
| Sterimol/B4: 5.89428 | Sterimol/L: 20.356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.547 | Positive charged surface: 456.924 | Negative charged surface: 217.623 | Volume: 389.625 | |||
| Hydrophobic surface: 496.927 | Hydrophilic surface: 177.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.