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| SMILES: | OC=1N(C2CCCCC2)C(=O)NC(=O)C=1/C(=N\C(Cc1c2c([nH]c1)cccc2)CC) /C |
| InChI: | InChI=1/C24H30N4O3/c1-3-17(13-16-14-25-20-12-8-7-11-19(16)20)26-15(2)21-22(29)27-24(31)28(23(21)30)18-9-5-4-6-10-18/h7-8,11-12,14,17-18,25,30H,3-6,9-10,13H2,1-2H3,(H,27,29,31)/b26-15-/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.9326 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.529 g/mol | logS: -4.83281 | SlogP: 4.60397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.239507 | Sterimol/B1: 2.40729 | Sterimol/B2: 4.01326 | Sterimol/B3: 5.42472 | |||
| Sterimol/B4: 10.3818 | Sterimol/L: 13.65 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.839 | Positive charged surface: 433.443 | Negative charged surface: 189.209 | Volume: 409.125 | |||
| Hydrophobic surface: 503.177 | Hydrophilic surface: 122.662 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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