 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2c(cc(cc2)-c2cccc(C)c2C)C(=O)N2C1CC(NC(=O)c1nccnc1)CC2 |
| InChI: | InChI=1/C26H25N5O3/c1-15-4-3-5-19(16(15)2)17-6-7-21-20(12-17)26(34)31-11-8-18(13-23(31)25(33)30-21)29-24(32)22-14-27-9-10-28-22/h3-7,9-10,12,14,18,23H,8,11,13H2,1-2H3,(H,29,32)(H,30,33)/t18-,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=158.687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.518 g/mol | logS: -5.27966 | SlogP: 3.11574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0486291 | Sterimol/B1: 1.969 | Sterimol/B2: 3.50882 | Sterimol/B3: 4.51949 | |||
| Sterimol/B4: 8.42148 | Sterimol/L: 21.9001 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.445 | Positive charged surface: 492.784 | Negative charged surface: 236.607 | Volume: 425 | |||
| Hydrophobic surface: 569.71 | Hydrophilic surface: 162.735 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.