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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C23H29N3O4/c1-3-16(2)20(26-23(29)30-15-18-12-8-5-9-13-18)22(28)25-19(21(24)27)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H2,24,27)(H,25,28)(H,26,29)/t16-,19+,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=80.2236 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.502 g/mol | logS: -5.1343 | SlogP: 2.80667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111424 | Sterimol/B1: 2.01956 | Sterimol/B2: 2.77145 | Sterimol/B3: 6.25063 | |||
| Sterimol/B4: 10.8062 | Sterimol/L: 17.3667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.466 | Positive charged surface: 444.335 | Negative charged surface: 288.131 | Volume: 409.125 | |||
| Hydrophobic surface: 533.19 | Hydrophilic surface: 199.276 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.