 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1(CC2=NNC(=O)C2C(C1C(OCC=C)=O)c1ccc(cc1)C)C |
| InChI: | InChI=1/C19H22N2O4/c1-4-9-25-18(23)16-14(12-7-5-11(2)6-8-12)15-13(10-19(16,3)24)20-21-17(15)22/h4-8,14-16,24H,1,9-10H2,2-3H3,(H,21,22)/t14-,15-,16-,19+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=165.926 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.395 g/mol | logS: -3.20063 | SlogP: 1.68072 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.194957 | Sterimol/B1: 3.10596 | Sterimol/B2: 4.76534 | Sterimol/B3: 5.59296 | |||
| Sterimol/B4: 6.27619 | Sterimol/L: 16.3533 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.559 | Positive charged surface: 357.163 | Negative charged surface: 213.395 | Volume: 319.25 | |||
| Hydrophobic surface: 361.173 | Hydrophilic surface: 209.386 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
