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| SMILES: | O(CCCNC(=O)C(NC(=O)CNC(=O)c1ccccc1)c1ccccc1)CC |
| InChI: | InChI=1/C22H27N3O4/c1-2-29-15-9-14-23-22(28)20(17-10-5-3-6-11-17)25-19(26)16-24-21(27)18-12-7-4-8-13-18/h3-8,10-13,20H,2,9,14-16H2,1H3,(H,23,28)(H,24,27)(H,25,26)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.6332 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.475 g/mol | logS: -4.31567 | SlogP: 1.9122 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0456676 | Sterimol/B1: 3.10822 | Sterimol/B2: 3.42498 | Sterimol/B3: 5.02673 | |||
| Sterimol/B4: 7.64451 | Sterimol/L: 24.082 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.916 | Positive charged surface: 492.358 | Negative charged surface: 263.558 | Volume: 393 | |||
| Hydrophobic surface: 608.156 | Hydrophilic surface: 147.76 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.