 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OCC2NC(=O)CC(CC(=O)[O-])(C)C)C(Nc2nc(ccn2)-c2ccc(OC)cc 2)C1 |
| InChI: | InChI=1/C24H30N4O6/c1-24(2,11-20(30)31)10-19(29)26-17-12-33-22-18(13-34-21(17)22)28-23-25-9-8-16(27-23)14-4-6-15(32-3)7-5-14/h4-9,17-18,21-22H,10-13H2,1-3H3,(H,26,29)(H,30,31)(H,25,27,28)/p-1/t17-,18-,21+,22+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=78.2794 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.518 g/mol | logS: -5.13937 | SlogP: 0.7714 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0351999 | Sterimol/B1: 2.57246 | Sterimol/B2: 4.68168 | Sterimol/B3: 4.73985 | |||
| Sterimol/B4: 7.0283 | Sterimol/L: 21.8708 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.181 | Positive charged surface: 525.113 | Negative charged surface: 238.605 | Volume: 442 | |||
| Hydrophobic surface: 543.373 | Hydrophilic surface: 224.808 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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 | ||||
|
