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| SMILES: | Fc1cc(ccc1)C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)CN |
| InChI: | InChI=1/C19H24FN5O4/c20-13-4-1-3-12(9-13)19(29)25-8-7-24(16(26)10-21)11-15(25)18(28)23-14-5-2-6-22-17(14)27/h1,3-4,9,14-15H,2,5-8,10-11,21H2,(H,22,27)(H,23,28)/t14-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=156.173 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.43 g/mol | logS: -2.5243 | SlogP: -1.1678 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0731117 | Sterimol/B1: 2.55142 | Sterimol/B2: 2.76387 | Sterimol/B3: 4.6933 | |||
| Sterimol/B4: 11.0694 | Sterimol/L: 16.3094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.492 | Positive charged surface: 448.784 | Negative charged surface: 196.708 | Volume: 360 | |||
| Hydrophobic surface: 445.655 | Hydrophilic surface: 199.837 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
