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| SMILES: | O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2ccc(cc2)C(=O)C)ccc1 |
| InChI: | InChI=1/C22H23N3O4/c1-14(26)16-8-10-18(11-9-16)23-21(28)20-7-4-12-25(20)22(29)24-19-6-3-5-17(13-19)15(2)27/h3,5-6,8-11,13,20H,4,7,12H2,1-2H3,(H,23,28)(H,24,29)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=122.92 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.443 g/mol | logS: -4.49555 | SlogP: 3.7268 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117783 | Sterimol/B1: 2.30489 | Sterimol/B2: 3.72599 | Sterimol/B3: 5.72955 | |||
| Sterimol/B4: 10.3962 | Sterimol/L: 15.2715 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.9 | Positive charged surface: 422.356 | Negative charged surface: 259.544 | Volume: 375.875 | |||
| Hydrophobic surface: 551.185 | Hydrophilic surface: 130.715 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.