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| SMILES: | O(C(=O)c1cc(NC(=O)C(NC(=O)C2CCCCC2)Cc2ccccc2)ccc1)CC |
| InChI: | InChI=1/C25H30N2O4/c1-2-31-25(30)20-14-9-15-21(17-20)26-24(29)22(16-18-10-5-3-6-11-18)27-23(28)19-12-7-4-8-13-19/h3,5-6,9-11,14-15,17,19,22H,2,4,7-8,12-13,16H2,1H3,(H,26,29)(H,27,28)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.205 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.525 g/mol | logS: -6.15237 | SlogP: 4.10957 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.065517 | Sterimol/B1: 3.01987 | Sterimol/B2: 4.14973 | Sterimol/B3: 5.23163 | |||
| Sterimol/B4: 8.39934 | Sterimol/L: 19.1424 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 737.848 | Positive charged surface: 498.184 | Negative charged surface: 239.664 | Volume: 421 | |||
| Hydrophobic surface: 624.338 | Hydrophilic surface: 113.51 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.