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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(CC(C)C)C(O)=O |
| InChI: | InChI=1/C20H26N4O5/c1-13(2)8-17(19(26)27)23-18(25)16(9-15-10-21-12-22-15)24-20(28)29-11-14-6-4-3-5-7-14/h3-7,10,12-13,16-17H,8-9,11H2,1-2H3,(H,21,22)(H,23,25)(H,24,28)(H,26,27)/t16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.3923 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.451 g/mol | logS: -3.92217 | SlogP: 2.12907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0955433 | Sterimol/B1: 2.91773 | Sterimol/B2: 3.45785 | Sterimol/B3: 6.45233 | |||
| Sterimol/B4: 8.4159 | Sterimol/L: 18.6689 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.543 | Positive charged surface: 461.228 | Negative charged surface: 239.315 | Volume: 384.75 | |||
| Hydrophobic surface: 459.56 | Hydrophilic surface: 240.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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.