 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C25H34FN3O2/c1-16-7-6-10-22(17(16)2)27-24(30)19-11-13-29(14-12-19)15-23-18(3)31-25(28-23)20-8-4-5-9-21(20)26/h4-5,8-9,16-17,19,22H,6-7,10-15H2,1-3H3,(H,27,30)/t16-,17+,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=81.6334 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.564 g/mol | logS: -6.18737 | SlogP: 5.20842 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105815 | Sterimol/B1: 2.10546 | Sterimol/B2: 4.19858 | Sterimol/B3: 6.20504 | |||
| Sterimol/B4: 7.31527 | Sterimol/L: 19.1215 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.211 | Positive charged surface: 504.877 | Negative charged surface: 229.334 | Volume: 427.5 | |||
| Hydrophobic surface: 639.657 | Hydrophilic surface: 94.554 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
