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| SMILES: | O=C(Nc1cc(ccc1)C)C(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C16H23N3O2/c1-3-19-9-5-8-14(19)11-17-15(20)16(21)18-13-7-4-6-12(2)10-13/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H,17,20)(H,18,21)/p+1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.7439 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.387 g/mol | logS: -2.98655 | SlogP: 0.11692 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0585573 | Sterimol/B1: 2.38073 | Sterimol/B2: 2.4435 | Sterimol/B3: 5.12725 | |||
| Sterimol/B4: 5.52382 | Sterimol/L: 17.9587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.942 | Positive charged surface: 401.806 | Negative charged surface: 170.137 | Volume: 301.25 | |||
| Hydrophobic surface: 443.356 | Hydrophilic surface: 128.586 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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