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| SMILES: | O(C(C)(C)C)C(=O)NCC(=O)NC(N/C(/O)=C(/CC(C)C)\C(=O)N)Cc1ccccc 1 |
| InChI: | InChI=1/C22H34N4O5/c1-14(2)11-16(19(23)28)20(29)26-17(12-15-9-7-6-8-10-15)25-18(27)13-24-21(30)31-22(3,4)5/h6-10,14,17,26,29H,11-13H2,1-5H3,(H2,23,28)(H,24,30)(H,25,27)/b20-16-/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.1737 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.537 g/mol | logS: -4.5482 | SlogP: 2.08667 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.115335 | Sterimol/B1: 2.14563 | Sterimol/B2: 2.70227 | Sterimol/B3: 7.15859 | |||
| Sterimol/B4: 10.4621 | Sterimol/L: 17.456 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.916 | Positive charged surface: 498.284 | Negative charged surface: 259.632 | Volume: 428.125 | |||
| Hydrophobic surface: 487.443 | Hydrophilic surface: 270.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 0 | ||||
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