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| SMILES: | O(C)c1ccccc1C1N(CCC2(O)C1CCCC2)CC(=O)NCCC |
| InChI: | InChI=1/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-7-6-9-17(21)20(23)16-8-4-5-10-18(16)26-2/h4-5,8,10,17,20,25H,3,6-7,9,11-15H2,1-2H3,(H,22,24)/t17-,20+,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=105.099 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.498 g/mol | logS: -3.50203 | SlogP: 2.985 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147838 | Sterimol/B1: 4.2881 | Sterimol/B2: 4.33058 | Sterimol/B3: 4.72894 | |||
| Sterimol/B4: 6.83134 | Sterimol/L: 15.7731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.184 | Positive charged surface: 494.999 | Negative charged surface: 138.184 | Volume: 367.5 | |||
| Hydrophobic surface: 539.585 | Hydrophilic surface: 93.599 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules
