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| SMILES: | O=C1N(C(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C20H27N3O5/c1-11(2)9-15(19(26)27)21-17(24)16(10-12(3)4)23-18(25)13-7-5-6-8-14(13)22-20(23)28/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,21,24)(H,22,28)(H,26,27)/p-1/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.2425 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.444 g/mol | logS: -5.37961 | SlogP: 1.3698 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157722 | Sterimol/B1: 2.80495 | Sterimol/B2: 3.27928 | Sterimol/B3: 5.21605 | |||
| Sterimol/B4: 9.39694 | Sterimol/L: 14.3227 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.024 | Positive charged surface: 389.499 | Negative charged surface: 259.524 | Volume: 371.75 | |||
| Hydrophobic surface: 412.356 | Hydrophilic surface: 236.668 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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