 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2c(N(C1)C(=O)NCC(=O)NC(CC(C)C)C(=O)[O-])cccc2 |
| InChI: | InChI=1/C17H22N4O5/c1-10(2)7-12(16(24)25)20-14(22)8-18-17(26)21-9-15(23)19-11-5-3-4-6-13(11)21/h3-6,10,12H,7-9H2,1-2H3,(H,18,26)(H,19,23)(H,20,22)(H,24,25)/p-1/t12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=62.5286 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.378 g/mol | logS: -3.66141 | SlogP: -0.5645 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0809252 | Sterimol/B1: 2.55548 | Sterimol/B2: 3.60681 | Sterimol/B3: 6.35617 | |||
| Sterimol/B4: 7.22721 | Sterimol/L: 17.9065 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.322 | Positive charged surface: 376.69 | Negative charged surface: 249.632 | Volume: 332.125 | |||
| Hydrophobic surface: 357.556 | Hydrophilic surface: 268.766 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
