 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | o1cccc1C(=O)NCCC(=O)N(Cc1ccccc1)CC(=O)NC1CCCC1 |
| InChI: | InChI=1/C22H27N3O4/c26-20(24-18-9-4-5-10-18)16-25(15-17-7-2-1-3-8-17)21(27)12-13-23-22(28)19-11-6-14-29-19/h1-3,6-8,11,14,18H,4-5,9-10,12-13,15-16H2,(H,23,28)(H,24,26) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=66.4277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.475 g/mol | logS: -4.12747 | SlogP: 2.7535 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0360726 | Sterimol/B1: 2.4133 | Sterimol/B2: 2.55014 | Sterimol/B3: 3.9466 | |||
| Sterimol/B4: 10.6268 | Sterimol/L: 20.2815 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.453 | Positive charged surface: 450.923 | Negative charged surface: 264.53 | Volume: 392.375 | |||
| Hydrophobic surface: 590.231 | Hydrophilic surface: 125.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.