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| SMILES: | O(C(C)(C)C)C(=O)NC(Cc1[nH+]cc([O-])cc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C19H29N3O4/c1-19(2,3)26-18(25)22-16(11-14-9-10-15(23)12-20-14)17(24)21-13-7-5-4-6-8-13/h9-10,12-13,16,23H,4-8,11H2,1-3H3,(H,21,24)(H,22,25)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=60.1712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.458 g/mol | logS: -3.06353 | SlogP: 2.52917 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.071197 | Sterimol/B1: 2.1206 | Sterimol/B2: 3.79031 | Sterimol/B3: 4.56857 | |||
| Sterimol/B4: 9.41828 | Sterimol/L: 15.8685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.459 | Positive charged surface: 444.255 | Negative charged surface: 198.205 | Volume: 358.25 | |||
| Hydrophobic surface: 466.075 | Hydrophilic surface: 176.384 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 1 | Basic groups: 1 | |||
| 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.