 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OCC2NC(=O)c2cc3OCOc3cc2)C(Nc2nc(ccn2)-c2cc(ccc2)C#N)C1 |
| InChI: | InChI=1/C25H21N5O5/c26-10-14-2-1-3-15(8-14)17-6-7-27-25(29-17)30-19-12-33-22-18(11-32-23(19)22)28-24(31)16-4-5-20-21(9-16)35-13-34-20/h1-9,18-19,22-23H,11-13H2,(H,28,31)(H,27,29,30)/t18-,19-,22+,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=115.843 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.473 g/mol | logS: -5.91058 | SlogP: 2.12068 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0157976 | Sterimol/B1: 3.59748 | Sterimol/B2: 3.68684 | Sterimol/B3: 6.18257 | |||
| Sterimol/B4: 6.40691 | Sterimol/L: 24.2677 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 763.646 | Positive charged surface: 494.003 | Negative charged surface: 264.107 | Volume: 424.375 | |||
| Hydrophobic surface: 523.565 | Hydrophilic surface: 240.081 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.