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| SMILES: | Fc1cc(NC(=O)N2CC3=C(N=C(NC3=O)Cc3cc(ccc3)C)CC2)ccc1F |
| InChI: | InChI=1/C22H20F2N4O2/c1-13-3-2-4-14(9-13)10-20-26-19-7-8-28(12-16(19)21(29)27-20)22(30)25-15-5-6-17(23)18(24)11-15/h2-6,9,11H,7-8,10,12H2,1H3,(H,25,30)(H,26,27,29) |
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Potential Energy Epot(MMFF94)=51.0708 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.424 g/mol | logS: -5.63066 | SlogP: 3.53589 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0674884 | Sterimol/B1: 2.54036 | Sterimol/B2: 2.91603 | Sterimol/B3: 5.81418 | |||
| Sterimol/B4: 7.13088 | Sterimol/L: 19.7286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.361 | Positive charged surface: 407.266 | Negative charged surface: 262.095 | Volume: 363.75 | |||
| Hydrophobic surface: 558.626 | Hydrophilic surface: 110.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.