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| SMILES: | O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCC[NH+]1CCCCC1 |
| InChI: | InChI=1/C22H29N3O2/c1-18-9-3-4-10-19(18)22(27)20-11-7-16-25(20)17-21(26)23-12-8-15-24-13-5-2-6-14-24/h3-4,7,9-11,16H,2,5-6,8,12-15,17H2,1H3,(H,23,26)/p+1 |
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Potential Energy Epot(MMFF94)=41.5221 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.501 g/mol | logS: -3.42375 | SlogP: 1.86902 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0569672 | Sterimol/B1: 2.25451 | Sterimol/B2: 2.8959 | Sterimol/B3: 5.23705 | |||
| Sterimol/B4: 8.44361 | Sterimol/L: 18.963 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.855 | Positive charged surface: 483.646 | Negative charged surface: 197.209 | Volume: 384.875 | |||
| Hydrophobic surface: 593.522 | Hydrophilic surface: 87.333 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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