 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N2N(CCCC1[NH2+]C(CCc1ccccc1)C(=O)[O-])CCCC2C(=O)[O-] |
| InChI: | InChI=1/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/p-1/t15-,16-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=80.7692 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.444 g/mol | logS: -2.82102 | SlogP: -2.57863 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114219 | Sterimol/B1: 3.66462 | Sterimol/B2: 3.79391 | Sterimol/B3: 5.06061 | |||
| Sterimol/B4: 6.90091 | Sterimol/L: 16.9329 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.867 | Positive charged surface: 391.448 | Negative charged surface: 239.419 | Volume: 368.375 | |||
| Hydrophobic surface: 466.422 | Hydrophilic surface: 164.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
