 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1nc[nH]c1)C(O)=O |
| InChI: | InChI=1/C21H19N3O4/c25-20(26)19(9-13-10-22-12-23-13)24-21(27)28-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,10,12,18-19H,9,11H2,(H,22,23)(H,24,27)(H,25,26)/t19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=67.4043 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.4 g/mol | logS: -4.67499 | SlogP: 2.94407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0459011 | Sterimol/B1: 2.22498 | Sterimol/B2: 4.27172 | Sterimol/B3: 4.40081 | |||
| Sterimol/B4: 7.40751 | Sterimol/L: 16.4733 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.121 | Positive charged surface: 388.523 | Negative charged surface: 232.865 | Volume: 349 | |||
| Hydrophobic surface: 447.322 | Hydrophilic surface: 183.799 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: no related molecules available.