 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(C(CC)C)C(=O)Nc1cc2c(cc1)cccc2)C1N(CCC1)C(=O)C[NH3+] |
| InChI: | InChI=1/C23H30N4O3/c1-3-15(2)21(26-22(29)19-9-6-12-27(19)20(28)14-24)23(30)25-18-11-10-16-7-4-5-8-17(16)13-18/h4-5,7-8,10-11,13,15,19,21H,3,6,9,12,14,24H2,1-2H3,(H,25,30)(H,26,29)/p+1/t15-,19-,21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=84.802 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.526 g/mol | logS: -5.16932 | SlogP: 1.5421 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0693482 | Sterimol/B1: 2.04846 | Sterimol/B2: 2.5664 | Sterimol/B3: 6.02703 | |||
| Sterimol/B4: 9.67394 | Sterimol/L: 20.3314 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.228 | Positive charged surface: 498.459 | Negative charged surface: 217.769 | Volume: 416 | |||
| Hydrophobic surface: 543.39 | Hydrophilic surface: 183.838 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
|
