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| SMILES: | O=C(Nc1cc(ccc1)C)CC([NH2+]CCCCCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C17H27N3O3/c1-13-7-6-8-14(11-13)20-16(21)12-15(17(22)23)19-10-5-3-2-4-9-18/h6-8,11,15,19H,2-5,9-10,12,18H2,1H3,(H,20,21)(H,22,23)/p+1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=23.8587 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.429 g/mol | logS: -2.4157 | SlogP: -1.19218 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0229665 | Sterimol/B1: 2.44322 | Sterimol/B2: 3.20258 | Sterimol/B3: 3.59638 | |||
| Sterimol/B4: 8.74861 | Sterimol/L: 20.0363 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.157 | Positive charged surface: 478.247 | Negative charged surface: 177.91 | Volume: 332.25 | |||
| Hydrophobic surface: 450.793 | Hydrophilic surface: 205.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| 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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