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| SMILES: | FC(F)(F)c1cc(NC(=O)c2cc(NC(=O)Cn3c4c(nc3NCC(O)C)cccc4)ccc2)c cc1 |
| InChI: | InChI=1/C26H24F3N5O3/c1-16(35)14-30-25-33-21-10-2-3-11-22(21)34(25)15-23(36)31-19-8-4-6-17(12-19)24(37)32-20-9-5-7-18(13-20)26(27,28)29/h2-13,16,35H,14-15H2,1H3,(H,30,33)(H,31,36)(H,32,37)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.767 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.504 g/mol | logS: -7.24443 | SlogP: 5.3167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180389 | Sterimol/B1: 2.02883 | Sterimol/B2: 3.27445 | Sterimol/B3: 7.39396 | |||
| Sterimol/B4: 11.8216 | Sterimol/L: 17.161 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.804 | Positive charged surface: 439.674 | Negative charged surface: 373.13 | Volume: 454.125 | |||
| Hydrophobic surface: 541.88 | Hydrophilic surface: 270.924 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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