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| SMILES: | O=C(Nc1ncc(NC(=O)CCc2ccccc2)cc1)C1CCCCC1 |
| InChI: | InChI=1/C21H25N3O2/c25-20(14-11-16-7-3-1-4-8-16)23-18-12-13-19(22-15-18)24-21(26)17-9-5-2-6-10-17/h1,3-4,7-8,12-13,15,17H,2,5-6,9-11,14H2,(H,23,25)(H,22,24,26) |
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Potential Energy Epot(MMFF94)=70.5017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.45 g/mol | logS: -4.40799 | SlogP: 4.17167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0186177 | Sterimol/B1: 2.95952 | Sterimol/B2: 3.25982 | Sterimol/B3: 3.32689 | |||
| Sterimol/B4: 4.28531 | Sterimol/L: 22.9287 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.947 | Positive charged surface: 465.944 | Negative charged surface: 200.002 | Volume: 353.625 | |||
| Hydrophobic surface: 571.964 | Hydrophilic surface: 93.983 | |||||
| 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.