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| SMILES: | O(C)c1ccccc1C[NH2+]C1CCCCC1C |
| InChI: | InChI=1/C15H23NO/c1-12-7-3-5-9-14(12)16-11-13-8-4-6-10-15(13)17-2/h4,6,8,10,12,14,16H,3,5,7,9,11H2,1-2H3/p+1/t12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=28.3617 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 234.363 g/mol | logS: -2.82428 | SlogP: 2.6037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0539239 | Sterimol/B1: 2.55488 | Sterimol/B2: 2.84444 | Sterimol/B3: 3.33447 | |||
| Sterimol/B4: 6.86177 | Sterimol/L: 14.4627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 485.705 | Positive charged surface: 377.536 | Negative charged surface: 108.169 | Volume: 263.25 | |||
| Hydrophobic surface: 456.549 | Hydrophilic surface: 29.156 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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