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| SMILES: | O1C(C=CC1N1C=C(\C=C\C(=O)NCCCCCCCC[NH3+])C(=O)NC1=O)CO |
| InChI: | InChI=1/C20H30N4O5/c21-11-5-3-1-2-4-6-12-22-17(26)9-7-15-13-24(20(28)23-19(15)27)18-10-8-16(14-25)29-18/h7-10,13,16,18,25H,1-6,11-12,14,21H2,(H,22,26)(H,23,27,28)/p+1/b9-7+/t16-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=-5.28421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.491 g/mol | logS: -2.97502 | SlogP: -0.0496 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0114735 | Sterimol/B1: 3.13437 | Sterimol/B2: 3.81632 | Sterimol/B3: 5.00908 | |||
| Sterimol/B4: 5.84845 | Sterimol/L: 25.0048 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.136 | Positive charged surface: 562.387 | Negative charged surface: 201.749 | Volume: 400.875 | |||
| Hydrophobic surface: 432.114 | Hydrophilic surface: 332.022 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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