 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2cc(ccc2OC1)CN\C=C\1/C(=O)N(CCCC)C(=O)NC/1=O |
| InChI: | InChI=1/C17H19N3O5/c1-2-3-6-20-16(22)12(15(21)19-17(20)23)9-18-8-11-4-5-13-14(7-11)25-10-24-13/h4-5,7,9,18H,2-3,6,8,10H2,1H3,(H,19,21,23)/b12-9+ |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=21.5532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.355 g/mol | logS: -3.2381 | SlogP: 1.5337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0422312 | Sterimol/B1: 2.9012 | Sterimol/B2: 3.40225 | Sterimol/B3: 4.25298 | |||
| Sterimol/B4: 5.50149 | Sterimol/L: 20.1302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.999 | Positive charged surface: 403.373 | Negative charged surface: 198.626 | Volume: 312.625 | |||
| Hydrophobic surface: 380.742 | Hydrophilic surface: 221.257 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
