 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C)c1ccccc1)C(CC(C)C)CC(=O )[O-] |
| InChI: | InChI=1/C27H33N3O4/c1-17(2)13-20(15-25(31)32)26(33)30-24(14-21-16-28-23-12-8-7-11-22(21)23)27(34)29-18(3)19-9-5-4-6-10-19/h4-12,16-18,20,24,28H,13-15H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/p-1/t18-,20+,24-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.1292 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.57 g/mol | logS: -5.91762 | SlogP: 2.97037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0945573 | Sterimol/B1: 2.27802 | Sterimol/B2: 3.47322 | Sterimol/B3: 5.31388 | |||
| Sterimol/B4: 10.2768 | Sterimol/L: 18.1409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.373 | Positive charged surface: 447.763 | Negative charged surface: 303.352 | Volume: 466 | |||
| Hydrophobic surface: 540.589 | Hydrophilic surface: 212.784 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
