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| SMILES: | O1C(CC(C)(C)c2ccccc2)(C)C(O)(N(CCc2[nH+]c[nH]c2)C1=O)C |
| InChI: | InChI=1/C20H27N3O3/c1-18(2,15-8-6-5-7-9-15)13-19(3)20(4,25)23(17(24)26-19)11-10-16-12-21-14-22-16/h5-9,12,14,25H,10-11,13H2,1-4H3,(H,21,22)/p+1/t19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.2223 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.462 g/mol | logS: -4.01432 | SlogP: 2.65857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0898258 | Sterimol/B1: 2.14275 | Sterimol/B2: 3.54886 | Sterimol/B3: 4.8136 | |||
| Sterimol/B4: 7.55929 | Sterimol/L: 18.7376 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.31 | Positive charged surface: 449.787 | Negative charged surface: 174.523 | Volume: 361.625 | |||
| Hydrophobic surface: 398.707 | Hydrophilic surface: 225.603 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| 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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