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| SMILES: | O(C)c1cc(OC)ccc1NC(=O)C[NH+]1C2CC(O)(CC1CC2)c1cccnc1 |
| InChI: | InChI=1/C22H27N3O4/c1-28-18-7-8-19(20(10-18)29-2)24-21(26)14-25-16-5-6-17(25)12-22(27,11-16)15-4-3-9-23-13-15/h3-4,7-10,13,16-17,27H,5-6,11-12,14H2,1-2H3,(H,24,26)/p+1/t16-,17+,22+ |
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Potential Energy Epot(MMFF94)=100.585 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.483 g/mol | logS: -2.97321 | SlogP: 1.4463 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0474453 | Sterimol/B1: 2.12688 | Sterimol/B2: 3.546 | Sterimol/B3: 3.75566 | |||
| Sterimol/B4: 8.75227 | Sterimol/L: 18.8072 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.471 | Positive charged surface: 536.883 | Negative charged surface: 150.588 | Volume: 387.125 | |||
| Hydrophobic surface: 589.562 | Hydrophilic surface: 97.909 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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