 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C22H31N3O3/c1-15(2)14-28-22(27)25-20(21(26)24-17-8-4-3-5-9-17)12-16-13-23-19-11-7-6-10-18(16)19/h6-7,10-11,13,15,17,20,23H,3-5,8-9,12,14H2,1-2H3,(H,24,26)(H,25,27)/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=39.2953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.508 g/mol | logS: -4.33366 | SlogP: 3.91007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100707 | Sterimol/B1: 2.22351 | Sterimol/B2: 2.9383 | Sterimol/B3: 5.32988 | |||
| Sterimol/B4: 12.2247 | Sterimol/L: 16.9892 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.308 | Positive charged surface: 494.98 | Negative charged surface: 212.871 | Volume: 392.5 | |||
| Hydrophobic surface: 564.189 | Hydrophilic surface: 148.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.