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| SMILES: | Fc1ccc(cc1)CNC(=O)C1CCC(CC1)C\N=C/1\C(N2CCCC2)C(=O)C\1=O |
| InChI: | InChI=1/C23H28FN3O3/c24-18-9-5-16(6-10-18)14-26-23(30)17-7-3-15(4-8-17)13-25-19-20(22(29)21(19)28)27-11-1-2-12-27/h5-6,9-10,15,17,20H,1-4,7-8,11-14H2,(H,26,30)/b25-19-/t15-,17+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=107.721 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.493 g/mol | logS: -4.30265 | SlogP: 2.5719 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141863 | Sterimol/B1: 4.45069 | Sterimol/B2: 5.09837 | Sterimol/B3: 5.3676 | |||
| Sterimol/B4: 7.6107 | Sterimol/L: 16.4623 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 683.728 | Positive charged surface: 433.76 | Negative charged surface: 235.314 | Volume: 395.25 | |||
| Hydrophobic surface: 551.419 | Hydrophilic surface: 132.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.