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| SMILES: | O(C(=O)c1cc(NC(=O)N2CC(CC)C(CC2)CC(=O)NCC#C)ccc1)CC |
| InChI: | InChI=1/C22H29N3O4/c1-4-11-23-20(26)14-17-10-12-25(15-16(17)5-2)22(28)24-19-9-7-8-18(13-19)21(27)29-6-3/h1,7-9,13,16-17H,5-6,10-12,14-15H2,2-3H3,(H,23,26)(H,24,28)/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=59.9248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.491 g/mol | logS: -4.34998 | SlogP: 2.88281 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0405193 | Sterimol/B1: 2.17635 | Sterimol/B2: 2.92635 | Sterimol/B3: 5.05086 | |||
| Sterimol/B4: 8.39775 | Sterimol/L: 23.6563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.424 | Positive charged surface: 471.789 | Negative charged surface: 254.635 | Volume: 398.625 | |||
| Hydrophobic surface: 550.053 | Hydrophilic surface: 176.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.