 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)CCCC(=O)Nc1nn(c2nc3c(cc12)cccc3C)CC |
| InChI: | InChI=1/C18H20N4O3/c1-3-22-18-13(10-12-7-4-6-11(2)16(12)20-18)17(21-22)19-14(23)8-5-9-15(24)25/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,24,25)(H,19,21,23) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.7663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.383 g/mol | logS: -4.34969 | SlogP: 3.37262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0157633 | Sterimol/B1: 2.05986 | Sterimol/B2: 2.52079 | Sterimol/B3: 3.4319 | |||
| Sterimol/B4: 9.32502 | Sterimol/L: 19.4048 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.4 | Positive charged surface: 408.402 | Negative charged surface: 201.822 | Volume: 323.5 | |||
| Hydrophobic surface: 428.865 | Hydrophilic surface: 191.535 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
