 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ncccc1)C1C2C=CC(C1C(=O)[O-])C2=C(c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C27H22N2O3/c30-26(29-21-13-7-8-16-28-21)24-19-14-15-20(25(24)27(31)32)23(19)22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,19-20,24-25H,(H,31,32)(H,28,29,30)/p-1/t19-,20+,24-,25+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=90.6425 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.476 g/mol | logS: -5.10005 | SlogP: 3.13759 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0966167 | Sterimol/B1: 2.31826 | Sterimol/B2: 3.81461 | Sterimol/B3: 5.11554 | |||
| Sterimol/B4: 9.80526 | Sterimol/L: 17.8028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.533 | Positive charged surface: 393.419 | Negative charged surface: 286.113 | Volume: 406.625 | |||
| Hydrophobic surface: 553.577 | Hydrophilic surface: 125.956 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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: 1 | ||||
|
