 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1cc(nc1-c1ccccc1)-c1n(CC2OCCC2)c(C)c(c1)C(=O)NCCCC |
| InChI: | InChI=1/C24H29N3O2S/c1-3-4-12-25-23(28)20-14-22(27(17(20)2)15-19-11-8-13-29-19)21-16-30-24(26-21)18-9-6-5-7-10-18/h5-7,9-10,14,16,19H,3-4,8,11-13,15H2,1-2H3,(H,25,28)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=86.5036 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.581 g/mol | logS: -5.84012 | SlogP: 5.56232 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0499846 | Sterimol/B1: 3.57263 | Sterimol/B2: 4.28738 | Sterimol/B3: 6.72557 | |||
| Sterimol/B4: 9.41675 | Sterimol/L: 17.8403 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.601 | Positive charged surface: 484.512 | Negative charged surface: 256.089 | Volume: 422.25 | |||
| Hydrophobic surface: 654.484 | Hydrophilic surface: 86.117 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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: no related molecules available.