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| SMILES: | Oc1cc(ccc1)C12CC([NH+](CCc3ccccc3)C1C)CCC2 |
| InChI: | InChI=1/C22H27NO/c1-17-22(19-9-5-11-21(24)15-19)13-6-10-20(16-22)23(17)14-12-18-7-3-2-4-8-18/h2-5,7-9,11,15,17,20,24H,6,10,12-14,16H2,1H3/p+1/t17-,20+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=87.7101 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.472 g/mol | logS: -3.94192 | SlogP: 3.10227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0965732 | Sterimol/B1: 2.07253 | Sterimol/B2: 4.10738 | Sterimol/B3: 5.57265 | |||
| Sterimol/B4: 5.87771 | Sterimol/L: 17.7262 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.062 | Positive charged surface: 382.426 | Negative charged surface: 199.636 | Volume: 349.875 | |||
| Hydrophobic surface: 507.424 | Hydrophilic surface: 74.638 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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