 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C1CC2(C3[NH+](CCC2)CCC23C1N(c1c2cccc1)C(=O)C)CC)C |
| InChI: | InChI=1/C23H30N2O3/c1-4-22-10-7-12-24-13-11-23(21(22)24)17-8-5-6-9-18(17)25(15(2)26)19(23)16(14-22)20(27)28-3/h5-6,8-9,16,19,21H,4,7,10-14H2,1-3H3/p+1/t16-,19+,21+,22-,23+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=102.66 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.512 g/mol | logS: -3.5064 | SlogP: 1.6998 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.192379 | Sterimol/B1: 3.17485 | Sterimol/B2: 3.85254 | Sterimol/B3: 4.6238 | |||
| Sterimol/B4: 9.37167 | Sterimol/L: 13.4392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.071 | Positive charged surface: 440.66 | Negative charged surface: 146.411 | Volume: 383.125 | |||
| Hydrophobic surface: 515.819 | Hydrophilic surface: 71.252 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
