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| SMILES: | O1C(N2C=C(C)C(=O)NC2=O)C([NH+]2CCCCCCCCCCCC2)CC1CO |
| InChI: | InChI=1/C22H37N3O4/c1-17-15-25(22(28)23-20(17)27)21-19(14-18(16-26)29-21)24-12-10-8-6-4-2-3-5-7-9-11-13-24/h15,18-19,21,26H,2-14,16H2,1H3,(H,23,27,28)/p+1/t18-,19+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=46.5453 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.563 g/mol | logS: -4.41619 | SlogP: 1.7174 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.212322 | Sterimol/B1: 2.07678 | Sterimol/B2: 3.99677 | Sterimol/B3: 5.71817 | |||
| Sterimol/B4: 9.19928 | Sterimol/L: 16.4763 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.201 | Positive charged surface: 504.892 | Negative charged surface: 168.309 | Volume: 419.25 | |||
| Hydrophobic surface: 513.379 | Hydrophilic surface: 159.822 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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