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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C20H31N3O4/c1-13(2)10-16(18(21)24)22-19(25)17(11-14(3)4)23-20(26)27-12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H2,21,24)(H,22,25)(H,23,26)/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=70.4376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.485 g/mol | logS: -5.1778 | SlogP: 2.6101 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0814225 | Sterimol/B1: 3.71359 | Sterimol/B2: 4.72698 | Sterimol/B3: 5.04897 | |||
| Sterimol/B4: 6.72213 | Sterimol/L: 18.9778 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.084 | Positive charged surface: 457.176 | Negative charged surface: 241.908 | Volume: 380.375 | |||
| Hydrophobic surface: 454.71 | Hydrophilic surface: 244.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.