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| SMILES: | O(C)c1cc(O)c(cc1)C[NH+]1CC(CC)C(CC1)CC(=O)NCCNC(=O)C |
| InChI: | InChI=1/C21H33N3O4/c1-4-16-13-24(14-18-5-6-19(28-3)12-20(18)26)10-7-17(16)11-21(27)23-9-8-22-15(2)25/h5-6,12,16-17,26H,4,7-11,13-14H2,1-3H3,(H,22,25)(H,23,27)/p+1/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.1088 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.52 g/mol | logS: -2.50049 | SlogP: 0.7406 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0746263 | Sterimol/B1: 2.37233 | Sterimol/B2: 3.03114 | Sterimol/B3: 5.88086 | |||
| Sterimol/B4: 9.33629 | Sterimol/L: 21.1574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.308 | Positive charged surface: 561.063 | Negative charged surface: 165.245 | Volume: 403 | |||
| Hydrophobic surface: 543.387 | Hydrophilic surface: 182.921 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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