 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(N2C=C(C)C(=O)NC2=O)C([NH+]2CCOCC2)CC1CO |
| InChI: | InChI=1/C14H21N3O5/c1-9-7-17(14(20)15-12(9)19)13-11(6-10(8-18)22-13)16-2-4-21-5-3-16/h7,10-11,13,18H,2-6,8H2,1H3,(H,15,19,20)/p+1/t10-,11+,13+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=51.9711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.346 g/mol | logS: -0.66043 | SlogP: -2.167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.175439 | Sterimol/B1: 2.72552 | Sterimol/B2: 3.71307 | Sterimol/B3: 4.87389 | |||
| Sterimol/B4: 8.05225 | Sterimol/L: 13.5165 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 529.53 | Positive charged surface: 393.038 | Negative charged surface: 136.491 | Volume: 287.375 | |||
| Hydrophobic surface: 344.767 | Hydrophilic surface: 184.763 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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 | ||||
|
