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| SMILES: | FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(OC)cc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C21H25F3N4O2/c1-30-15-9-7-13(8-10-15)16-11-18(21(22,23)24)28-19(26-16)12-17(27-28)20(29)25-14-5-3-2-4-6-14/h7-10,12,14,16,18,26H,2-6,11H2,1H3,(H,25,29)/t16-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.4821 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.451 g/mol | logS: -4.84472 | SlogP: 5.2254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0374874 | Sterimol/B1: 2.33979 | Sterimol/B2: 3.28164 | Sterimol/B3: 4.07918 | |||
| Sterimol/B4: 7.38024 | Sterimol/L: 21.5978 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 693.717 | Positive charged surface: 443.75 | Negative charged surface: 249.966 | Volume: 376.875 | |||
| Hydrophobic surface: 518.05 | Hydrophilic surface: 175.667 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.