 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCO)=CC=3)C([NH2+]C)CCc2cc1OC |
| InChI: | InChI=1/C22H28N2O5/c1-23-16-7-5-13-11-19(27-2)21(28-3)22(29-4)20(13)14-6-8-17(24-9-10-25)18(26)12-15(14)16/h6,8,11-12,16,23,25H,5,7,9-10H2,1-4H3,(H,24,26)/p+1/t16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=142.284 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.483 g/mol | logS: -3.28455 | SlogP: 0.57867 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.169281 | Sterimol/B1: 2.33459 | Sterimol/B2: 3.41529 | Sterimol/B3: 6.28854 | |||
| Sterimol/B4: 9.10107 | Sterimol/L: 17.1018 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.026 | Positive charged surface: 557.454 | Negative charged surface: 115.572 | Volume: 393.375 | |||
| Hydrophobic surface: 518.988 | Hydrophilic surface: 154.038 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
