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| SMILES: | O(C)c1cc2C=C(CN(C(=O)NCc3ccccc3)C3CCCCC3)C(=O)Nc2cc1 |
| InChI: | InChI=1/C25H29N3O3/c1-31-22-12-13-23-19(15-22)14-20(24(29)27-23)17-28(21-10-6-3-7-11-21)25(30)26-16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,21H,3,6-7,10-11,16-17H2,1H3,(H,26,30)(H,27,29) |
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Potential Energy Epot(MMFF94)=64.4802 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.525 g/mol | logS: -5.422 | SlogP: 4.8416 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110407 | Sterimol/B1: 2.68445 | Sterimol/B2: 3.75758 | Sterimol/B3: 5.12377 | |||
| Sterimol/B4: 7.82671 | Sterimol/L: 18.3832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.313 | Positive charged surface: 487.124 | Negative charged surface: 208.189 | Volume: 413.875 | |||
| Hydrophobic surface: 602.422 | Hydrophilic surface: 92.891 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.