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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.5618 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: 0.0654613 | Sterimol/B1: 3.13055 | Sterimol/B2: 3.61883 | Sterimol/B3: 4.63262 | |||
| Sterimol/B4: 7.41617 | Sterimol/L: 17.5487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.596 | Positive charged surface: 464.118 | Negative charged surface: 213.477 | Volume: 391.875 | |||
| Hydrophobic surface: 497.418 | Hydrophilic surface: 180.178 | |||||
| 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.