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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C([NH2+]CCCc2ccccc2)C1 |
| InChI: | InChI=1/C25H32N2O4/c1-17(2)19-10-12-20(13-11-19)27-25(28)31-22-16-30-23-21(15-29-24(22)23)26-14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21-24,26H,6,9,14-16H2,1-2H3,(H,27,28)/p+1/t21-,22+,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=89.5427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.549 g/mol | logS: -5.5248 | SlogP: 3.08947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0272408 | Sterimol/B1: 2.44438 | Sterimol/B2: 2.47428 | Sterimol/B3: 5.44208 | |||
| Sterimol/B4: 5.52134 | Sterimol/L: 26.7751 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.996 | Positive charged surface: 562.447 | Negative charged surface: 231.549 | Volume: 433.25 | |||
| Hydrophobic surface: 652.238 | Hydrophilic surface: 141.758 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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