 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OCC2NC(=O)c2ccc(OC)cc2)C(Nc2nc(ccn2)-c2cc(ccc2)C#N)C1 |
| InChI: | InChI=1/C25H23N5O4/c1-32-18-7-5-16(6-8-18)24(31)28-20-13-33-23-21(14-34-22(20)23)30-25-27-10-9-19(29-25)17-4-2-3-15(11-17)12-26/h2-11,20-23H,13-14H2,1H3,(H,28,31)(H,27,29,30)/t20-,21-,22+,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=117.676 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.49 g/mol | logS: -6.00586 | SlogP: 2.40058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0163091 | Sterimol/B1: 3.44848 | Sterimol/B2: 3.89634 | Sterimol/B3: 3.9995 | |||
| Sterimol/B4: 8.66416 | Sterimol/L: 22.8397 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.482 | Positive charged surface: 512.852 | Negative charged surface: 258.087 | Volume: 423.75 | |||
| Hydrophobic surface: 579.815 | Hydrophilic surface: 196.667 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.