 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(CCCCCC(=O)NC(C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C22H23N3O5/c26-18(24-19(21(28)29)15-9-3-1-4-10-15)13-5-2-8-14-25-20(27)16-11-6-7-12-17(16)23-22(25)30/h1,3-4,6-7,9-12,19H,2,5,8,13-14H2,(H,23,30)(H,24,26)(H,28,29)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=49.5364 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.442 g/mol | logS: -4.25545 | SlogP: 3.2723 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0368593 | Sterimol/B1: 3.21497 | Sterimol/B2: 3.65677 | Sterimol/B3: 3.83494 | |||
| Sterimol/B4: 6.51369 | Sterimol/L: 22.679 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.622 | Positive charged surface: 427.062 | Negative charged surface: 280.56 | Volume: 383.5 | |||
| Hydrophobic surface: 496.847 | Hydrophilic surface: 210.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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
