 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2cc(ccc2OC1)C1C2=C(N=C(C)C1C(=O)Nc1nc(ccc1)C)CCCC2=O |
| InChI: | InChI=1/C24H23N3O4/c1-13-5-3-8-20(25-13)27-24(29)21-14(2)26-16-6-4-7-17(28)23(16)22(21)15-9-10-18-19(11-15)31-12-30-18/h3,5,8-11,21-22H,4,6-7,12H2,1-2H3,(H,25,27,29)/t21-,22+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.0753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.465 g/mol | logS: -3.97807 | SlogP: 3.93882 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.176645 | Sterimol/B1: 2.51795 | Sterimol/B2: 5.04699 | Sterimol/B3: 5.59659 | |||
| Sterimol/B4: 6.8652 | Sterimol/L: 17.6833 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.387 | Positive charged surface: 445.993 | Negative charged surface: 225.394 | Volume: 384 | |||
| Hydrophobic surface: 546.012 | Hydrophilic surface: 125.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
