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| SMILES: | OC(=O)C(NC(=O)C(NC(=O)C(N)C(CC)C)Cc1ccccc1)C(CC)C |
| InChI: | InChI=1/C21H33N3O4/c1-5-13(3)17(22)20(26)23-16(12-15-10-8-7-9-11-15)19(25)24-18(21(27)28)14(4)6-2/h7-11,13-14,16-18H,5-6,12,22H2,1-4H3,(H,23,26)(H,24,25)(H,27,28)/t13-,14+,16+,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=114.074 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.512 g/mol | logS: -3.94419 | SlogP: 1.70277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0849877 | Sterimol/B1: 2.03346 | Sterimol/B2: 3.77096 | Sterimol/B3: 4.62037 | |||
| Sterimol/B4: 10.6196 | Sterimol/L: 16.7852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.596 | Positive charged surface: 454.176 | Negative charged surface: 220.42 | Volume: 394.75 | |||
| Hydrophobic surface: 450.04 | Hydrophilic surface: 224.556 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.