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| SMILES: | O1C(C=CC1N1C=C(CC(=O)NCCCCCCCCCC[NH3+])C(=O)NC1=O)CO |
| InChI: | InChI=1/C21H34N4O5/c22-11-7-5-3-1-2-4-6-8-12-23-18(27)13-16-14-25(21(29)24-20(16)28)19-10-9-17(15-26)30-19/h9-10,14,17,19,26H,1-8,11-13,15,22H2,(H,23,27)(H,24,28,29)/p+1/t17-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=-13.254 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.534 g/mol | logS: -3.38156 | SlogP: 0.5645 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0177156 | Sterimol/B1: 3.19825 | Sterimol/B2: 3.68989 | Sterimol/B3: 3.75982 | |||
| Sterimol/B4: 4.91243 | Sterimol/L: 27.41 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.085 | Positive charged surface: 619.693 | Negative charged surface: 167.392 | Volume: 417.25 | |||
| Hydrophobic surface: 504.989 | Hydrophilic surface: 282.096 | |||||
| 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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