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| SMILES: | o1c(ccc1C[NH+](Cc1cc(ccc1)C)C1CCCCC1)C(=O)NCCc1ncccc1 |
| InChI: | InChI=1/C27H33N3O2/c1-21-8-7-9-22(18-21)19-30(24-11-3-2-4-12-24)20-25-13-14-26(32-25)27(31)29-17-15-23-10-5-6-16-28-23/h5-10,13-14,16,18,24H,2-4,11-12,15,17,19-20H2,1H3,(H,29,31)/p+1 |
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Potential Energy Epot(MMFF94)=50.4647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.588 g/mol | logS: -5.71967 | SlogP: 4.40609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603456 | Sterimol/B1: 3.18907 | Sterimol/B2: 4.63233 | Sterimol/B3: 5.22122 | |||
| Sterimol/B4: 6.18967 | Sterimol/L: 21.1992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.897 | Positive charged surface: 525.13 | Negative charged surface: 242.767 | Volume: 456.875 | |||
| Hydrophobic surface: 705.782 | Hydrophilic surface: 62.115 | |||||
| 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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