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| SMILES: | O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N |
| InChI: | InChI=1/C21H30N4O5/c1-14(2)11-16(19(27)23-12-18(22)26)24-20(28)17-9-6-10-25(17)21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H2,22,26)(H,23,27)(H,24,28)/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.6795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.494 g/mol | logS: -4.23734 | SlogP: 1.1864 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543168 | Sterimol/B1: 3.01482 | Sterimol/B2: 3.30816 | Sterimol/B3: 4.79141 | |||
| Sterimol/B4: 8.87134 | Sterimol/L: 21.4624 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.739 | Positive charged surface: 508.787 | Negative charged surface: 238.952 | Volume: 403.875 | |||
| Hydrophobic surface: 513.283 | Hydrophilic surface: 234.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.