 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | o1cccc1C(=O)NCCCc1nc2c(n1Cc1ccc(cc1)C(C)(C)C)cccc2 |
| InChI: | InChI=1/C26H29N3O2/c1-26(2,3)20-14-12-19(13-15-20)18-29-22-9-5-4-8-21(22)28-24(29)11-6-16-27-25(30)23-10-7-17-31-23/h4-5,7-10,12-15,17H,6,11,16,18H2,1-3H3,(H,27,30) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=81.9259 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.537 g/mol | logS: -7.24673 | SlogP: 5.60407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0548277 | Sterimol/B1: 2.59128 | Sterimol/B2: 3.04402 | Sterimol/B3: 4.88992 | |||
| Sterimol/B4: 10.6322 | Sterimol/L: 20.3581 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.134 | Positive charged surface: 449.182 | Negative charged surface: 295.952 | Volume: 425.375 | |||
| Hydrophobic surface: 600.99 | Hydrophilic surface: 144.144 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.