 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCC(=O)NC(CC)(C(=O)NC1CCCC1)C)c1ccccc1 |
| InChI: | InChI=1/C19H27N3O3/c1-3-19(2,18(25)21-15-11-7-8-12-15)22-16(23)13-20-17(24)14-9-5-4-6-10-14/h4-6,9-10,15H,3,7-8,11-13H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=86.1507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.443 g/mol | logS: -3.68826 | SlogP: 1.7601 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0566125 | Sterimol/B1: 2.50713 | Sterimol/B2: 4.02018 | Sterimol/B3: 5.80161 | |||
| Sterimol/B4: 5.88499 | Sterimol/L: 18.8473 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.61 | Positive charged surface: 402.656 | Negative charged surface: 224.954 | Volume: 347.25 | |||
| Hydrophobic surface: 501.839 | Hydrophilic surface: 125.771 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.