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| SMILES: | Fc1cc(NC(=O)CN(C(=O)CCCC=2NC(=O)c3c(N=2)cccc3)C)ccc1 |
| InChI: | InChI=1/C21H21FN4O3/c1-26(13-19(27)23-15-7-4-6-14(22)12-15)20(28)11-5-10-18-24-17-9-3-2-8-16(17)21(29)25-18/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,23,27)(H,24,25,29) |
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Potential Energy Epot(MMFF94)=75.6631 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.422 g/mol | logS: -4.51505 | SlogP: 2.8665 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.05203 | Sterimol/B1: 2.33042 | Sterimol/B2: 3.8408 | Sterimol/B3: 3.88334 | |||
| Sterimol/B4: 8.64252 | Sterimol/L: 20.3762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.542 | Positive charged surface: 439.57 | Negative charged surface: 249.972 | Volume: 364.875 | |||
| Hydrophobic surface: 541.156 | Hydrophilic surface: 148.386 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.