 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCCCC1 |
| InChI: | InChI=1/C26H31N3O3/c30-25(28-21-12-6-1-2-7-13-21)24(16-20-17-27-23-15-9-8-14-22(20)23)29-26(31)32-18-19-10-4-3-5-11-19/h3-5,8-11,14-15,17,21,24,27H,1-2,6-7,12-13,16,18H2,(H,28,30)(H,29,31)/t24-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=79.2864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.552 g/mol | logS: -5.88603 | SlogP: 5.11077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0630569 | Sterimol/B1: 2.41516 | Sterimol/B2: 3.7205 | Sterimol/B3: 3.78105 | |||
| Sterimol/B4: 11.6285 | Sterimol/L: 19.1728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.552 | Positive charged surface: 483.208 | Negative charged surface: 260.706 | Volume: 430.625 | |||
| Hydrophobic surface: 641.969 | Hydrophilic surface: 104.583 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.