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| SMILES: | O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1 )C(=O)N |
| InChI: | InChI=1/C28H34N4O6/c1-18(2)15-22(26(35)30-21(25(29)34)16-19-9-5-3-6-10-19)31-27(36)23-13-14-24(33)32(23)28(37)38-17-20-11-7-4-8-12-20/h3-12,18,21-23H,13-17H2,1-2H3,(H2,29,34)(H,30,35)(H,31,36)/t21-,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=118.392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 522.602 g/mol | logS: -6.13417 | SlogP: 2.32427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0658309 | Sterimol/B1: 2.67647 | Sterimol/B2: 4.19314 | Sterimol/B3: 4.4259 | |||
| Sterimol/B4: 9.3147 | Sterimol/L: 20.9744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.065 | Positive charged surface: 512.776 | Negative charged surface: 312.289 | Volume: 497.5 | |||
| Hydrophobic surface: 595.544 | Hydrophilic surface: 229.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.