 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | o1cccc1C(=O)NCC(=O)N(C(C(=O)NC1CCCCC1)c1ccncc1)CCc1ccccc1 |
| InChI: | InChI=1/C28H32N4O4/c33-25(20-30-27(34)24-12-7-19-36-24)32(18-15-21-8-3-1-4-9-21)26(22-13-16-29-17-14-22)28(35)31-23-10-5-2-6-11-23/h1,3-4,7-9,12-14,16-17,19,23,26H,2,5-6,10-11,15,18,20H2,(H,30,34)(H,31,35)/t26-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=135.739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.588 g/mol | logS: -5.332 | SlogP: 3.76137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.210077 | Sterimol/B1: 2.54082 | Sterimol/B2: 5.06485 | Sterimol/B3: 6.95708 | |||
| Sterimol/B4: 11.3511 | Sterimol/L: 19.962 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.258 | Positive charged surface: 528.785 | Negative charged surface: 287.472 | Volume: 477.875 | |||
| Hydrophobic surface: 697.887 | Hydrophilic surface: 118.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.