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| SMILES: | O(c1cc(ccc1)-c1[nH]c2c(cccc2CCCC)c1CCCC[NH3+])c1ccccc1 |
| InChI: | InChI=1/C28H32N2O/c1-2-3-11-21-12-10-18-26-25(17-7-8-19-29)28(30-27(21)26)22-13-9-16-24(20-22)31-23-14-5-4-6-15-23/h4-6,9-10,12-16,18,20,30H,2-3,7-8,11,17,19,29H2,1H3/p+1 |
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Potential Energy Epot(MMFF94)=63.8795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.585 g/mol | logS: -7.66434 | SlogP: 6.53434 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193326 | Sterimol/B1: 3.14774 | Sterimol/B2: 6.18838 | Sterimol/B3: 7.17127 | |||
| Sterimol/B4: 7.91279 | Sterimol/L: 17.0669 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 764.521 | Positive charged surface: 544.706 | Negative charged surface: 215.296 | Volume: 449.625 | |||
| Hydrophobic surface: 653.971 | Hydrophilic surface: 110.55 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 0 | 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: 1 | Oprea's lead like rule: 1 | ||||
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