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| SMILES: | O(C)c1ccc(cc1)C1[NH+](CCC2(O)C1CCCC2)CC(=O)Nc1ccc(OC)cc1 |
| InChI: | InChI=1/C25H32N2O4/c1-30-20-10-6-18(7-11-20)24-22-5-3-4-14-25(22,29)15-16-27(24)17-23(28)26-19-8-12-21(31-2)13-9-19/h6-13,22,24,29H,3-5,14-17H2,1-2H3,(H,26,28)/p+1/t22-,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.7157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.549 g/mol | logS: -4.8229 | SlogP: 2.689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0678714 | Sterimol/B1: 2.53009 | Sterimol/B2: 2.94823 | Sterimol/B3: 5.15324 | |||
| Sterimol/B4: 11.2925 | Sterimol/L: 19.6459 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.527 | Positive charged surface: 563.587 | Negative charged surface: 168.94 | Volume: 431.5 | |||
| Hydrophobic surface: 645.734 | Hydrophilic surface: 86.793 | |||||
| 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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