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| SMILES: | O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)NO |
| InChI: | InChI=1/C21H30N4O6/c1-14(2)11-16(19(27)22-12-18(26)24-30)23-20(28)17-9-6-10-25(17)21(29)31-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,30H,6,9-13H2,1-2H3,(H,22,27)(H,23,28)(H,24,26)/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=105.253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.493 g/mol | logS: -4.04073 | SlogP: 1.2065 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104013 | Sterimol/B1: 2.23723 | Sterimol/B2: 5.87645 | Sterimol/B3: 6.1136 | |||
| Sterimol/B4: 6.62902 | Sterimol/L: 20.8463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.581 | Positive charged surface: 513.24 | Negative charged surface: 259.34 | Volume: 411.875 | |||
| Hydrophobic surface: 512.388 | Hydrophilic surface: 260.193 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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.