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| SMILES: | O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C21H27N3O2/c1-3-23-12-6-9-17(23)14-22-20(25)15-24-13-7-11-19(24)21(26)18-10-5-4-8-16(18)2/h4-5,7-8,10-11,13,17H,3,6,9,12,14-15H2,1-2H3,(H,22,25)/p+1/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.0248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.474 g/mol | logS: -3.34742 | SlogP: 1.47732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0874724 | Sterimol/B1: 2.44289 | Sterimol/B2: 5.34344 | Sterimol/B3: 5.43252 | |||
| Sterimol/B4: 5.51868 | Sterimol/L: 17.0616 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.651 | Positive charged surface: 438.504 | Negative charged surface: 206.147 | Volume: 369 | |||
| Hydrophobic surface: 550.985 | Hydrophilic surface: 93.666 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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