 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1CNC(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCC(CC1)C |
| InChI: | InChI=1/C25H31N3O3/c1-18-11-13-28(14-12-18)23-10-9-20(27-24(29)19-6-3-2-4-7-19)16-22(23)25(30)26-17-21-8-5-15-31-21/h2-4,6-7,9-10,16,18,21H,5,8,11-15,17H2,1H3,(H,26,30)(H,27,29)/t21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=156.795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.541 g/mol | logS: -5.3928 | SlogP: 4.084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0515516 | Sterimol/B1: 2.34183 | Sterimol/B2: 3.57526 | Sterimol/B3: 3.65743 | |||
| Sterimol/B4: 12.8328 | Sterimol/L: 18.8818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.909 | Positive charged surface: 531.052 | Negative charged surface: 215.857 | Volume: 423.875 | |||
| Hydrophobic surface: 645.698 | Hydrophilic surface: 101.211 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
