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| SMILES: | O=C1N(CCCCCCC(=O)NC(CC(C)C)c2ccccc2)C(=O)c2c1cccc2 |
| InChI: | InChI=1/C26H32N2O3/c1-19(2)18-23(20-12-6-5-7-13-20)27-24(29)16-8-3-4-11-17-28-25(30)21-14-9-10-15-22(21)26(28)31/h5-7,9-10,12-15,19,23H,3-4,8,11,16-18H2,1-2H3,(H,27,29)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=65.2569 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.553 g/mol | logS: -6.43707 | SlogP: 5.2322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.037524 | Sterimol/B1: 2.75572 | Sterimol/B2: 3.05038 | Sterimol/B3: 4.90446 | |||
| Sterimol/B4: 8.2246 | Sterimol/L: 22.7314 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.646 | Positive charged surface: 506.551 | Negative charged surface: 278.095 | Volume: 430.375 | |||
| Hydrophobic surface: 650.547 | Hydrophilic surface: 134.099 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.