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| SMILES: | O(c1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+])c1ccccc1 |
| InChI: | InChI=1/C28H32N2O/c1-2-3-10-21-16-17-27-26(19-21)25(15-7-8-18-29)28(30-27)22-11-9-14-24(20-22)31-23-12-5-4-6-13-23/h4-6,9,11-14,16-17,19-20,30H,2-3,7-8,10,15,18,29H2,1H3/p+1 |
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Potential Energy Epot(MMFF94)=65.4509 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.585 g/mol | logS: -7.97779 | SlogP: 6.53434 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0690423 | Sterimol/B1: 2.23431 | Sterimol/B2: 4.71239 | Sterimol/B3: 6.45339 | |||
| Sterimol/B4: 9.04058 | Sterimol/L: 21.8147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.652 | Positive charged surface: 565.196 | Negative charged surface: 231.641 | Volume: 449 | |||
| Hydrophobic surface: 678.376 | Hydrophilic surface: 123.276 | |||||
| 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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