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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(cc2)C(C)C)C([NH2+]Cc2ccc(N(C)C)cc2)C1 |
| InChI: | InChI=1/C25H33N3O4/c1-16(2)18-7-9-19(10-8-18)27-25(29)32-22-15-31-23-21(14-30-24(22)23)26-13-17-5-11-20(12-6-17)28(3)4/h5-12,16,21-24,26H,13-15H2,1-4H3,(H,27,29)/p+1/t21-,22+,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=99.5084 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.564 g/mol | logS: -5.18897 | SlogP: 2.9893 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0213161 | Sterimol/B1: 2.10591 | Sterimol/B2: 3.76524 | Sterimol/B3: 3.95256 | |||
| Sterimol/B4: 5.72791 | Sterimol/L: 26.6528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.583 | Positive charged surface: 613.387 | Negative charged surface: 197.196 | Volume: 446.125 | |||
| Hydrophobic surface: 666.235 | Hydrophilic surface: 144.348 | |||||
| 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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