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| SMILES: | O1CCOc2c1cc(NC(=O)CNc1ccccc1CN(C)C1CCCCC1)cc2 |
| InChI: | InChI=1/C24H31N3O3/c1-27(20-8-3-2-4-9-20)17-18-7-5-6-10-21(18)25-16-24(28)26-19-11-12-22-23(15-19)30-14-13-29-22/h5-7,10-12,15,20,25H,2-4,8-9,13-14,16-17H2,1H3,(H,26,28) |
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Potential Energy Epot(MMFF94)=130.106 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.53 g/mol | logS: -4.76996 | SlogP: 4.5393 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0614388 | Sterimol/B1: 2.36368 | Sterimol/B2: 4.76457 | Sterimol/B3: 6.1883 | |||
| Sterimol/B4: 7.42083 | Sterimol/L: 17.6982 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.414 | Positive charged surface: 537.971 | Negative charged surface: 168.443 | Volume: 407.25 | |||
| Hydrophobic surface: 641.358 | Hydrophilic surface: 65.056 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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