 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(OCC)CNC(OCc1ccccc1)=O)CO |
| InChI: | InChI=1/C22H26N6O7/c1-2-32-22(10-24-21(30)31-9-13-6-4-3-5-7-13)34-16-14(8-29)33-20(17(16)35-22)28-12-27-15-18(23)25-11-26-19(15)28/h3-7,11-12,14,16-17,20,29H,2,8-10H2,1H3,(H,24,30)(H2,23,25,26)/t14-,16-,17-,20+,22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=86.197 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.485 g/mol | logS: -4.40094 | SlogP: 1.0608 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11827 | Sterimol/B1: 1.969 | Sterimol/B2: 4.75257 | Sterimol/B3: 8.13226 | |||
| Sterimol/B4: 9.21173 | Sterimol/L: 20.7034 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.853 | Positive charged surface: 562.574 | Negative charged surface: 227.279 | Volume: 433.375 | |||
| Hydrophobic surface: 469.33 | Hydrophilic surface: 320.523 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.