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| SMILES: | O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2ccc(NC(=O)C)cc2)ccc1 |
| InChI: | InChI=1/C22H24N4O4/c1-14(27)16-5-3-6-19(13-16)25-22(30)26-12-4-7-20(26)21(29)24-18-10-8-17(9-11-18)23-15(2)28/h3,5-6,8-11,13,20H,4,7,12H2,1-2H3,(H,23,28)(H,24,29)(H,25,30)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.43 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.458 g/mol | logS: -4.39273 | SlogP: 3.4826 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.086869 | Sterimol/B1: 2.05177 | Sterimol/B2: 2.7837 | Sterimol/B3: 5.30249 | |||
| Sterimol/B4: 12.2279 | Sterimol/L: 17.2026 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.327 | Positive charged surface: 450.271 | Negative charged surface: 261.056 | Volume: 385.25 | |||
| Hydrophobic surface: 565.559 | Hydrophilic surface: 145.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.