 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(N=Nc2c1cccc2)C(C(C)C)C(=O)NCCCCCC(=O)[O-] |
| InChI: | InChI=1/C18H24N4O4/c1-12(2)16(17(25)19-11-7-3-4-10-15(23)24)22-18(26)13-8-5-6-9-14(13)20-21-22/h5-6,8-9,12,16H,3-4,7,10-11H2,1-2H3,(H,19,25)(H,23,24)/p-1/t16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.2078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.406 g/mol | logS: -3.40156 | SlogP: 1.5922 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0525246 | Sterimol/B1: 2.50283 | Sterimol/B2: 2.55932 | Sterimol/B3: 4.70473 | |||
| Sterimol/B4: 8.33456 | Sterimol/L: 20.5866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.046 | Positive charged surface: 389.836 | Negative charged surface: 261.21 | Volume: 343.75 | |||
| Hydrophobic surface: 451.621 | Hydrophilic surface: 199.425 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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 | ||||
|
