 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(C=Nc2c1cccc2)CCCCCC(=O)NC(C(C)C)C(=O)[O-] |
| InChI: | InChI=1/C19H25N3O4/c1-13(2)17(19(25)26)21-16(23)10-4-3-7-11-22-12-20-15-9-6-5-8-14(15)18(22)24/h5-6,8-9,12-13,17H,3-4,7,10-11H2,1-2H3,(H,21,23)(H,25,26)/p-1/t17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=39.3581 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.418 g/mol | logS: -3.62858 | SlogP: 1.2533 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0312321 | Sterimol/B1: 3.04911 | Sterimol/B2: 3.29984 | Sterimol/B3: 4.08825 | |||
| Sterimol/B4: 5.20563 | Sterimol/L: 21.1372 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.554 | Positive charged surface: 418.047 | Negative charged surface: 236.506 | Volume: 350.875 | |||
| Hydrophobic surface: 442.209 | Hydrophilic surface: 212.345 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
