 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CC(C)C)C(=O)NCC(=O)NO)C1[NH2+]CCC1 |
| InChI: | InChI=1/C13H24N4O4/c1-8(2)6-10(12(19)15-7-11(18)17-21)16-13(20)9-4-3-5-14-9/h8-10,14,21H,3-7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)/p+1/t9-,10+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.3464 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.367 g/mol | logS: -1.87198 | SlogP: -2.1353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0905762 | Sterimol/B1: 2.20715 | Sterimol/B2: 2.51309 | Sterimol/B3: 4.49351 | |||
| Sterimol/B4: 7.78292 | Sterimol/L: 16.8579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.582 | Positive charged surface: 408.358 | Negative charged surface: 160.225 | Volume: 292.125 | |||
| Hydrophobic surface: 288.504 | Hydrophilic surface: 280.078 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
