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| SMILES: | O(C)c1ccccc1CC(=O)N1C2C(NC(=O)C3N(CC(NC(=O)c4cc(ccc4C)C)C3)C 2=O)CC1 |
| InChI: | InChI=1/C28H32N4O5/c1-16-8-9-17(2)20(12-16)26(34)29-19-14-22-27(35)30-21-10-11-31(25(21)28(36)32(22)15-19)24(33)13-18-6-4-5-7-23(18)37-3/h4-9,12,19,21-22,25H,10-11,13-15H2,1-3H3,(H,29,34)(H,30,35)/t19-,21-,22+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=234.423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.587 g/mol | logS: -5.51439 | SlogP: 1.35331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0772604 | Sterimol/B1: 2.84168 | Sterimol/B2: 6.47163 | Sterimol/B3: 6.64051 | |||
| Sterimol/B4: 6.66072 | Sterimol/L: 19.1781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.502 | Positive charged surface: 574.899 | Negative charged surface: 240.603 | Volume: 474.5 | |||
| Hydrophobic surface: 702.108 | Hydrophilic surface: 113.394 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.