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| SMILES: | O=C1Nc2c(cccc2)C12[NH+]1C(CC2C(=O)Nc2cc(ccc2C)C)CCC1 |
| InChI: | InChI=1/C23H25N3O2/c1-14-9-10-15(2)20(12-14)24-21(27)18-13-16-6-5-11-26(16)23(18)17-7-3-4-8-19(17)25-22(23)28/h3-4,7-10,12,16,18H,5-6,11,13H2,1-2H3,(H,24,27)(H,25,28)/p+1/t16-,18+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.138 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.48 g/mol | logS: -4.87316 | SlogP: 2.46824 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117027 | Sterimol/B1: 2.98088 | Sterimol/B2: 3.20063 | Sterimol/B3: 4.78729 | |||
| Sterimol/B4: 8.11966 | Sterimol/L: 14.9279 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.116 | Positive charged surface: 410.094 | Negative charged surface: 218.022 | Volume: 374.875 | |||
| Hydrophobic surface: 547.574 | Hydrophilic surface: 80.542 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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