 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1cc(F)ccc1NC(=O)C1CC2[NH+](CCC2)C12c1c(N(C)C2=O)cccc1 |
| InChI: | InChI=1/C22H21F2N3O2/c1-26-19-7-3-2-6-15(19)22(21(26)29)16(12-14-5-4-10-27(14)22)20(28)25-18-9-8-13(23)11-17(18)24/h2-3,6-9,11,14,16H,4-5,10,12H2,1H3,(H,25,28)/p+1/t14-,16-,22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.0714 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.433 g/mol | logS: -4.72274 | SlogP: 2.1539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.220092 | Sterimol/B1: 2.12694 | Sterimol/B2: 5.03536 | Sterimol/B3: 5.60361 | |||
| Sterimol/B4: 7.11039 | Sterimol/L: 15.5013 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.699 | Positive charged surface: 387.788 | Negative charged surface: 199.912 | Volume: 362.75 | |||
| Hydrophobic surface: 533.131 | Hydrophilic surface: 54.568 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
