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| SMILES: | O(CC(O)C[NH+](C)C1CCCc2c1cccc2)c1ccc(cc1)C(C)(C)c1ccccc1 |
| InChI: | InChI=1/C29H35NO2/c1-29(2,23-12-5-4-6-13-23)24-16-18-26(19-17-24)32-21-25(31)20-30(3)28-15-9-11-22-10-7-8-14-27(22)28/h4-8,10,12-14,16-19,25,28,31H,9,11,15,20-21H2,1-3H3/p+1/t25-,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=112.448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 430.612 g/mol | logS: -6.9218 | SlogP: 4.43997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0584141 | Sterimol/B1: 3.1961 | Sterimol/B2: 3.77864 | Sterimol/B3: 4.65285 | |||
| Sterimol/B4: 7.32109 | Sterimol/L: 19.591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.813 | Positive charged surface: 536.861 | Negative charged surface: 224.952 | Volume: 465.375 | |||
| Hydrophobic surface: 687.991 | Hydrophilic surface: 73.822 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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