 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCc1nc2n(c1)C=CC(=C2)C)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C18H21N3O3/c1-12-7-9-21-11-13(20-16(21)10-12)6-8-19-17(22)14-4-2-3-5-15(14)18(23)24/h2-3,7,9-11,14-15H,4-6,8H2,1H3,(H,19,22)(H,23,24)/p-1/t14-,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=12.8469 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.376 g/mol | logS: -1.49439 | SlogP: 0.76167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0197591 | Sterimol/B1: 3.0033 | Sterimol/B2: 3.39786 | Sterimol/B3: 3.94536 | |||
| Sterimol/B4: 5.24067 | Sterimol/L: 19.3327 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.75 | Positive charged surface: 367.885 | Negative charged surface: 221.865 | Volume: 314.125 | |||
| Hydrophobic surface: 435.416 | Hydrophilic surface: 154.334 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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 | ||||
|
