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| SMILES: | O=C1N(C=Nc2c1cccc2)C(C(=O)NCCCCCC(O)=O)c1ccccc1 |
| InChI: | InChI=1/C22H23N3O4/c26-19(27)13-5-2-8-14-23-21(28)20(16-9-3-1-4-10-16)25-15-24-18-12-7-6-11-17(18)22(25)29/h1,3-4,6-7,9-12,15,20H,2,5,8,13-14H2,(H,23,28)(H,26,27)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.9154 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.443 g/mol | logS: -4.40528 | SlogP: 3.4002 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0610468 | Sterimol/B1: 2.51588 | Sterimol/B2: 3.48141 | Sterimol/B3: 4.59913 | |||
| Sterimol/B4: 8.68641 | Sterimol/L: 21.2794 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.892 | Positive charged surface: 428.177 | Negative charged surface: 258.716 | Volume: 373 | |||
| Hydrophobic surface: 502.966 | Hydrophilic surface: 183.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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