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| SMILES: | O=C1Nc2c(cccc2)C12[NH+]1C(CC2C(=O)NC(C)c2ccccc2)CCC1 |
| InChI: | InChI=1/C23H25N3O2/c1-15(16-8-3-2-4-9-16)24-21(27)19-14-17-10-7-13-26(17)23(19)18-11-5-6-12-20(18)25-22(23)28/h2-6,8-9,11-12,15,17,19H,7,10,13-14H2,1H3,(H,24,27)(H,25,28)/p+1/t15-,17+,19+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=64.5296 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.48 g/mol | logS: -4.51002 | SlogP: 2.1856 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185003 | Sterimol/B1: 2.32893 | Sterimol/B2: 3.74055 | Sterimol/B3: 5.3926 | |||
| Sterimol/B4: 8.46571 | Sterimol/L: 14.2989 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 581.069 | Positive charged surface: 406.7 | Negative charged surface: 174.37 | Volume: 377.125 | |||
| Hydrophobic surface: 482.512 | Hydrophilic surface: 98.557 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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