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| SMILES: | O(CCCNC(=O)c1cc(NC(=O)CCCC)ccc1N1CCc2c(C1)cccc2)C |
| InChI: | InChI=1/C25H33N3O3/c1-3-4-10-24(29)27-21-11-12-23(22(17-21)25(30)26-14-7-16-31-2)28-15-13-19-8-5-6-9-20(19)18-28/h5-6,8-9,11-12,17H,3-4,7,10,13-16,18H2,1-2H3,(H,26,30)(H,27,29) |
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Potential Energy Epot(MMFF94)=145.309 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.557 g/mol | logS: -5.19626 | SlogP: 4.41067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0656448 | Sterimol/B1: 3.53992 | Sterimol/B2: 4.371 | Sterimol/B3: 5.0504 | |||
| Sterimol/B4: 10.978 | Sterimol/L: 20.7347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.835 | Positive charged surface: 598.49 | Negative charged surface: 194.344 | Volume: 432.625 | |||
| Hydrophobic surface: 685.226 | Hydrophilic surface: 107.609 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.