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| SMILES: | O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)C(CC)c2ccccc2)C1 |
| InChI: | InChI=1/C25H25N3O3/c1-3-20(17-7-5-4-6-8-17)24(30)28-25-26-15-21-22(27-25)13-18(14-23(21)29)16-9-11-19(31-2)12-10-16/h4-12,15,18,20H,3,13-14H2,1-2H3,(H,26,27,28,30)/t18-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.9514 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.493 g/mol | logS: -5.91586 | SlogP: 4.53017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0367433 | Sterimol/B1: 2.31936 | Sterimol/B2: 3.40458 | Sterimol/B3: 4.22735 | |||
| Sterimol/B4: 8.81076 | Sterimol/L: 22.2861 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.299 | Positive charged surface: 488.569 | Negative charged surface: 227.73 | Volume: 404.75 | |||
| Hydrophobic surface: 581.902 | Hydrophilic surface: 134.397 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.