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| SMILES: | O=C1N(CC(=O)N(CC)C2CCCCC2)C(=O)NC1(C)c1ccccc1 |
| InChI: | InChI=1/C20H27N3O3/c1-3-22(16-12-8-5-9-13-16)17(24)14-23-18(25)20(2,21-19(23)26)15-10-6-4-7-11-15/h4,6-7,10-11,16H,3,5,8-9,12-14H2,1-2H3,(H,21,26)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.6629 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.454 g/mol | logS: -3.99453 | SlogP: 2.9463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124287 | Sterimol/B1: 2.43414 | Sterimol/B2: 3.65954 | Sterimol/B3: 4.07275 | |||
| Sterimol/B4: 8.77071 | Sterimol/L: 13.5444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.738 | Positive charged surface: 406.618 | Negative charged surface: 204.12 | Volume: 351.75 | |||
| Hydrophobic surface: 481.965 | Hydrophilic surface: 128.773 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.