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| SMILES: | O(C(C(=O)NC1CCCc2c1cccc2)C)c1cc(ccc1)C#N |
| InChI: | InChI=1/C20H20N2O2/c1-14(24-17-9-4-6-15(12-17)13-21)20(23)22-19-11-5-8-16-7-2-3-10-18(16)19/h2-4,6-7,9-10,12,14,19H,5,8,11H2,1H3,(H,22,23)/t14-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=86.537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.392 g/mol | logS: -4.95473 | SlogP: 3.61485 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0675675 | Sterimol/B1: 2.08914 | Sterimol/B2: 4.61279 | Sterimol/B3: 5.03808 | |||
| Sterimol/B4: 5.88724 | Sterimol/L: 17.4496 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.915 | Positive charged surface: 345.712 | Negative charged surface: 236.203 | Volume: 319.25 | |||
| Hydrophobic surface: 444.517 | Hydrophilic surface: 137.398 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.