 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C22H27N3O4/c1-2-9-18(25-22(28)29-15-17-12-7-4-8-13-17)21(27)24-19(20(23)26)14-16-10-5-3-6-11-16/h3-8,10-13,18-19H,2,9,14-15H2,1H3,(H2,23,26)(H,24,27)(H,25,28)/t18-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.8789 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.475 g/mol | logS: -4.93253 | SlogP: 2.56067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131618 | Sterimol/B1: 1.99626 | Sterimol/B2: 3.24621 | Sterimol/B3: 7.05236 | |||
| Sterimol/B4: 10.0405 | Sterimol/L: 17.5851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.905 | Positive charged surface: 447.121 | Negative charged surface: 275.784 | Volume: 390.375 | |||
| Hydrophobic surface: 529.866 | Hydrophilic surface: 193.039 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.