 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccccc1C1[NH+](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)/p+1/t17-,20+,21+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=60.347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.506 g/mol | logS: -3.47764 | SlogP: 1.5679 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13912 | Sterimol/B1: 4.28326 | Sterimol/B2: 4.64346 | Sterimol/B3: 5.61586 | |||
| Sterimol/B4: 6.82177 | Sterimol/L: 17.1224 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.326 | Positive charged surface: 517.065 | Negative charged surface: 132.261 | Volume: 378.125 | |||
| Hydrophobic surface: 550.485 | Hydrophilic surface: 98.841 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
