 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | o1c2c(nc(nc2NCCCCCC(O)=O)-c2ccccc2)c2c1cccc2 |
| InChI: | InChI=1/C22H21N3O3/c26-18(27)13-5-2-8-14-23-22-20-19(16-11-6-7-12-17(16)28-20)24-21(25-22)15-9-3-1-4-10-15/h1,3-4,6-7,9-12H,2,5,8,13-14H2,(H,26,27)(H,23,24,25) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=51.8985 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.428 g/mol | logS: -6.825 | SlogP: 5.0999 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00778534 | Sterimol/B1: 2.37393 | Sterimol/B2: 2.37705 | Sterimol/B3: 2.5587 | |||
| Sterimol/B4: 12.3465 | Sterimol/L: 19.9037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.457 | Positive charged surface: 419.565 | Negative charged surface: 250.343 | Volume: 365.25 | |||
| Hydrophobic surface: 519.459 | Hydrophilic surface: 160.998 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
