 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=O)C2C1C1\C(\C2C=C1C(O)(c1ccccc1)c1ncccc1)=C(/c1ccccc 1)\c1ncccc1 |
| InChI: | InChI=1/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26-/t22-,28-,29+,30+,33+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=227.383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.581 g/mol | logS: -5.32189 | SlogP: 4.41819 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.303512 | Sterimol/B1: 3.51041 | Sterimol/B2: 5.91241 | Sterimol/B3: 6.5175 | |||
| Sterimol/B4: 7.67146 | Sterimol/L: 16.5056 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.605 | Positive charged surface: 421.366 | Negative charged surface: 295.239 | Volume: 486.125 | |||
| Hydrophobic surface: 572.771 | Hydrophilic surface: 143.834 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.