 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C1CCCN(C1)CCC(=O)Nc1cc(ccc1)C)CC |
| InChI: | InChI=1/C18H26N2O3/c1-3-23-18(22)15-7-5-10-20(13-15)11-9-17(21)19-16-8-4-6-14(2)12-16/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,19,21)/t15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.2252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.417 g/mol | logS: -2.88494 | SlogP: 2.59872 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0363997 | Sterimol/B1: 2.95222 | Sterimol/B2: 3.09876 | Sterimol/B3: 4.43077 | |||
| Sterimol/B4: 5.50034 | Sterimol/L: 21.1266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.788 | Positive charged surface: 458.872 | Negative charged surface: 170.916 | Volume: 324.875 | |||
| Hydrophobic surface: 529.6 | Hydrophilic surface: 100.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
