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| SMILES: | O(C)c1ccccc1C1N(CCC2(O)C1CCCC2)C(=O)c1cc(NC(=O)C)ccc1 |
| InChI: | InChI=1/C25H30N2O4/c1-17(28)26-19-9-7-8-18(16-19)24(29)27-15-14-25(30)13-6-5-11-21(25)23(27)20-10-3-4-12-22(20)31-2/h3-4,7-10,12,16,21,23,30H,5-6,11,13-15H2,1-2H3,(H,26,28)/t21-,23-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=202.238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.525 g/mol | logS: -4.94652 | SlogP: 4.2576 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171631 | Sterimol/B1: 3.28203 | Sterimol/B2: 5.84748 | Sterimol/B3: 6.04749 | |||
| Sterimol/B4: 6.60911 | Sterimol/L: 16.4607 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.404 | Positive charged surface: 473.506 | Negative charged surface: 204.898 | Volume: 407.375 | |||
| Hydrophobic surface: 585.139 | Hydrophilic surface: 93.265 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.