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| SMILES: | O(\C(=N\C(=O)c1cc(ccc1)C)\NC1CCCc2c1cccc2)C(C)C |
| InChI: | InChI=1/C22H26N2O2/c1-15(2)26-22(24-21(25)18-11-6-8-16(3)14-18)23-20-13-7-10-17-9-4-5-12-19(17)20/h4-6,8-9,11-12,14-15,20H,7,10,13H2,1-3H3,(H,23,24,25)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.4309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.462 g/mol | logS: -5.88701 | SlogP: 4.67889 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.251934 | Sterimol/B1: 2.93632 | Sterimol/B2: 3.99346 | Sterimol/B3: 6.06071 | |||
| Sterimol/B4: 8.98385 | Sterimol/L: 14.8765 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.444 | Positive charged surface: 406.215 | Negative charged surface: 229.229 | Volume: 363.25 | |||
| Hydrophobic surface: 557.628 | Hydrophilic surface: 77.816 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.