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| SMILES: | O1CC[NH+](CC1)CCNC(=O)C(NC(=O)c1cc(-n2cccc2)ccc1O)CO |
| InChI: | InChI=1/C20H26N4O5/c25-14-17(20(28)21-5-8-23-9-11-29-12-10-23)22-19(27)16-13-15(3-4-18(16)26)24-6-1-2-7-24/h1-4,6-7,13,17,25-26H,5,8-12,14H2,(H,21,28)(H,22,27)/p+1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.0894 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.459 g/mol | logS: -1.46516 | SlogP: -1.6951 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0394043 | Sterimol/B1: 2.36562 | Sterimol/B2: 3.20788 | Sterimol/B3: 4.03877 | |||
| Sterimol/B4: 9.95288 | Sterimol/L: 18.2487 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.676 | Positive charged surface: 470.462 | Negative charged surface: 232.213 | Volume: 384.875 | |||
| Hydrophobic surface: 485.28 | Hydrophilic surface: 217.396 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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