 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C(CCCNc1ccncc1)c1cc(ccc1)-c1cc(ccc1)C(N)=N |
| InChI: | InChI=1/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=104.696 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.471 g/mol | logS: -4.90577 | SlogP: 4.09317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.06663 | Sterimol/B1: 2.41456 | Sterimol/B2: 3.6081 | Sterimol/B3: 5.64187 | |||
| Sterimol/B4: 6.81527 | Sterimol/L: 22.146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.764 | Positive charged surface: 438.376 | Negative charged surface: 240.318 | Volume: 382.625 | |||
| Hydrophobic surface: 465.187 | Hydrophilic surface: 224.577 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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.