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| SMILES: | O(C)c1cc(ccc1)CNC(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1 |
| InChI: | InChI=1/C22H23N3O4/c1-29-17-9-4-6-15(12-17)13-23-19(26)14-25-20(27)22(24-21(25)28)11-5-8-16-7-2-3-10-18(16)22/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H,23,26)(H,24,28)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.7457 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.443 g/mol | logS: -4.6941 | SlogP: 2.67287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0657013 | Sterimol/B1: 3.56259 | Sterimol/B2: 3.97473 | Sterimol/B3: 5.26055 | |||
| Sterimol/B4: 6.00894 | Sterimol/L: 19.302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.945 | Positive charged surface: 440.498 | Negative charged surface: 222.447 | Volume: 369.25 | |||
| Hydrophobic surface: 523.904 | Hydrophilic surface: 139.041 | |||||
| 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.