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| SMILES: | O(C(=O)C(NC(=O)C1N(CCC(NC(=O)c2ccncc2)C1)C(=O)C(NC)C)C(C)C)C |
| InChI: | InChI=1/C22H33N5O5/c1-13(2)18(22(31)32-5)26-20(29)17-12-16(8-11-27(17)21(30)14(3)23-4)25-19(28)15-6-9-24-10-7-15/h6-7,9-10,13-14,16-18,23H,8,11-12H2,1-5H3,(H,25,28)(H,26,29)/t14-,16-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=154.144 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.536 g/mol | logS: -2.29747 | SlogP: 0.0927 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.220557 | Sterimol/B1: 2.18267 | Sterimol/B2: 3.43865 | Sterimol/B3: 7.2549 | |||
| Sterimol/B4: 9.46201 | Sterimol/L: 17.6644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.759 | Positive charged surface: 561.429 | Negative charged surface: 178.33 | Volume: 429.125 | |||
| Hydrophobic surface: 555.038 | Hydrophilic surface: 184.721 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.