 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OCC2NC(=O)c2ccccc2C(=O)[O-])C(Nc2nc(ccn2)-c2ccc(N(C)C) cc2)C1 |
| InChI: | InChI=1/C26H27N5O5/c1-31(2)16-9-7-15(8-10-16)19-11-12-27-26(29-19)30-21-14-36-22-20(13-35-23(21)22)28-24(32)17-5-3-4-6-18(17)25(33)34/h3-12,20-23H,13-14H2,1-2H3,(H,28,32)(H,33,34)(H,27,29,30)/p-1/t20-,21-,22+,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=85.5944 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.524 g/mol | logS: -5.76181 | SlogP: 0.9498 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0175518 | Sterimol/B1: 2.9081 | Sterimol/B2: 3.36443 | Sterimol/B3: 4.55036 | |||
| Sterimol/B4: 7.70873 | Sterimol/L: 25.7259 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 795.625 | Positive charged surface: 541.664 | Negative charged surface: 249.318 | Volume: 450.625 | |||
| Hydrophobic surface: 625.503 | Hydrophilic surface: 170.122 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | 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 | ||||
|
