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| SMILES: | O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C(NCCCc2ccccc2)C1 |
| InChI: | InChI=1/C26H28N2O4/c29-26(28-21-14-6-12-19-11-4-5-13-20(19)21)32-23-17-31-24-22(16-30-25(23)24)27-15-7-10-18-8-2-1-3-9-18/h1-6,8-9,11-14,22-25,27H,7,10,15-17H2,(H,28,29)/t22-,23+,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=123.568 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.52 g/mol | logS: -5.92271 | SlogP: 4.14547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.017421 | Sterimol/B1: 2.097 | Sterimol/B2: 4.54947 | Sterimol/B3: 4.77493 | |||
| Sterimol/B4: 5.21452 | Sterimol/L: 24.8145 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.382 | Positive charged surface: 499.347 | Negative charged surface: 256.127 | Volume: 424 | |||
| Hydrophobic surface: 681.572 | Hydrophilic surface: 84.81 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
