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| SMILES: | O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(Cc1[nH]cnc1)C(OC)=O |
| InChI: | InChI=1/C21H28N4O5/c1-14(2)9-17(25-21(28)30-12-15-7-5-4-6-8-15)19(26)24-18(20(27)29-3)10-16-11-22-13-23-16/h4-8,11,13-14,17-18H,9-10,12H2,1-3H3,(H,22,23)(H,24,26)(H,25,28)/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.2086 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.478 g/mol | logS: -4.3345 | SlogP: 2.21747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177882 | Sterimol/B1: 1.969 | Sterimol/B2: 4.04395 | Sterimol/B3: 6.96202 | |||
| Sterimol/B4: 10.0685 | Sterimol/L: 17.968 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.358 | Positive charged surface: 533.809 | Negative charged surface: 210.548 | Volume: 401.75 | |||
| Hydrophobic surface: 555.845 | Hydrophilic surface: 188.513 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: no related molecules available.