 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2(OCC1C)N=C(N)C1(C#N)C2(C#N)C1c1cc(OCc2ccccc2)ccc1 |
| InChI: | InChI=1/C23H20N4O3/c1-15-11-29-23(30-15)22(14-25)19(21(22,13-24)20(26)27-23)17-8-5-9-18(10-17)28-12-16-6-3-2-4-7-16/h2-10,15,19H,11-12H2,1H3,(H2,26,27)/t15-,19+,21+,22+,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.438 g/mol | logS: -4.67383 | SlogP: 3.10907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183214 | Sterimol/B1: 2.39502 | Sterimol/B2: 3.62127 | Sterimol/B3: 5.75482 | |||
| Sterimol/B4: 9.90243 | Sterimol/L: 17.0962 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.737 | Positive charged surface: 393.765 | Negative charged surface: 268.972 | Volume: 377.75 | |||
| Hydrophobic surface: 436.947 | Hydrophilic surface: 225.79 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.