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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)=68.086 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: 0.094235 | Sterimol/B1: 2.21578 | Sterimol/B2: 2.99164 | Sterimol/B3: 4.97443 | |||
| Sterimol/B4: 7.11239 | Sterimol/L: 17.9167 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.676 | Positive charged surface: 452.664 | Negative charged surface: 170.012 | Volume: 362.125 | |||
| Hydrophobic surface: 395.235 | Hydrophilic surface: 227.441 | |||||
| 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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