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| SMILES: | O=C1N(CC2CCC(CC2)C(=O)NCCCCCC(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C22H29N3O5/c26-19(27)8-2-1-5-13-23-20(28)16-11-9-15(10-12-16)14-25-21(29)17-6-3-4-7-18(17)24-22(25)30/h3-4,6-7,15-16H,1-2,5,8-14H2,(H,23,28)(H,24,30)(H,26,27)/p-1/t15-,16+ |
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Potential Energy Epot(MMFF94)=7.20795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.482 g/mol | logS: -3.53673 | SlogP: 1.9072 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0444031 | Sterimol/B1: 2.57394 | Sterimol/B2: 3.92781 | Sterimol/B3: 4.97132 | |||
| Sterimol/B4: 7.60214 | Sterimol/L: 22.0479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.905 | Positive charged surface: 477.436 | Negative charged surface: 247.469 | Volume: 395 | |||
| Hydrophobic surface: 504.192 | Hydrophilic surface: 220.713 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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