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| SMILES: | Brc1cc(C[NH2+]C(C)C23CC4CC(C2)CC(C3)C4)c(OCC(=O)N)cc1 |
| InChI: | InChI=1/C21H29BrN2O2/c1-13(21-8-14-4-15(9-21)6-16(5-14)10-21)24-11-17-7-18(22)2-3-19(17)26-12-20(23)25/h2-3,7,13-16,24H,4-6,8-12H2,1H3,(H2,23,25)/p+1/t13-,14-,15+,16-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.247 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.387 g/mol | logS: -6.56525 | SlogP: 3.2479 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158361 | Sterimol/B1: 2.11722 | Sterimol/B2: 2.59838 | Sterimol/B3: 5.47252 | |||
| Sterimol/B4: 8.54094 | Sterimol/L: 15.5849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.351 | Positive charged surface: 405.38 | Negative charged surface: 208.971 | Volume: 384.875 | |||
| Hydrophobic surface: 501.789 | Hydrophilic surface: 112.562 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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