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| SMILES: | O1C2C(C(C[NH+]3CCN(CC3)c3ncccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C24H33N3O3/c1-16-6-5-7-17-14-19-21(22(28)24(16,17)2)18(23(29)30-19)15-26-10-12-27(13-11-26)20-8-3-4-9-25-20/h3-4,7-9,16,18-19,21-22,28H,5-6,10-15H2,1-2H3/p+1/t16-,18+,19+,21-,22+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=102.955 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.554 g/mol | logS: -2.65587 | SlogP: 1.0715 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0769225 | Sterimol/B1: 2.17183 | Sterimol/B2: 4.01843 | Sterimol/B3: 4.16025 | |||
| Sterimol/B4: 7.54265 | Sterimol/L: 20.1818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.702 | Positive charged surface: 512.017 | Negative charged surface: 162.685 | Volume: 415 | |||
| Hydrophobic surface: 520.549 | Hydrophilic surface: 154.153 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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