 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(OC)ccc1C1N(CCC1)Cc1nc(nc(n1)N)N |
| InChI: | InChI=1/C16H22N6O2/c1-23-10-5-6-11(13(8-10)24-2)12-4-3-7-22(12)9-14-19-15(17)21-16(18)20-14/h5-6,8,12H,3-4,7,9H2,1-2H3,(H4,17,18,19,20,21)/t12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=37.2709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.392 g/mol | logS: -3.21975 | SlogP: 1.7522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.315555 | Sterimol/B1: 2.15102 | Sterimol/B2: 4.58116 | Sterimol/B3: 6.07734 | |||
| Sterimol/B4: 7.33749 | Sterimol/L: 14.1067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.814 | Positive charged surface: 476.649 | Negative charged surface: 110.165 | Volume: 311.875 | |||
| Hydrophobic surface: 368.958 | Hydrophilic surface: 217.856 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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
