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| SMILES: | O(Cc1ccccc1)c1ccc(cc1)C([NH+]1CCCC1C(O)=O)c1ncc(cc1)C |
| InChI: | InChI=1/C25H26N2O3/c1-18-9-14-22(26-16-18)24(27-15-5-8-23(27)25(28)29)20-10-12-21(13-11-20)30-17-19-6-3-2-4-7-19/h2-4,6-7,9-14,16,23-24H,5,8,15,17H2,1H3,(H,28,29)/p+1/t23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.0607 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.502 g/mol | logS: -4.42159 | SlogP: 3.55222 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0649643 | Sterimol/B1: 2.12936 | Sterimol/B2: 3.73621 | Sterimol/B3: 4.49808 | |||
| Sterimol/B4: 11.0401 | Sterimol/L: 19.0995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.855 | Positive charged surface: 460.418 | Negative charged surface: 244.437 | Volume: 408 | |||
| Hydrophobic surface: 617.001 | Hydrophilic surface: 87.854 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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