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| SMILES: | O(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCC1)c1ccccc1 |
| InChI: | InChI=1/C24H27N3O3/c28-23(26-18-9-3-1-4-10-18)22(27-24(29)30-19-11-5-2-6-12-19)15-17-16-25-21-14-8-7-13-20(17)21/h2,5-8,11-14,16,18,22,25H,1,3-4,9-10,15H2,(H,26,28)(H,27,29)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.5184 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.498 g/mol | logS: -5.33524 | SlogP: 4.31647 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0777449 | Sterimol/B1: 3.00286 | Sterimol/B2: 3.23688 | Sterimol/B3: 4.84952 | |||
| Sterimol/B4: 8.5957 | Sterimol/L: 18.7167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.719 | Positive charged surface: 442.525 | Negative charged surface: 234.883 | Volume: 400.75 | |||
| Hydrophobic surface: 581.418 | Hydrophilic surface: 98.301 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.