 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OCC([NH3+])C(=O)NCC(=O)NC(CCCNC(=[NH2+])N)C(=O)N |
| InChI: | InChI=1/C11H23N7O4/c12-6(5-19)10(22)17-4-8(20)18-7(9(13)21)2-1-3-16-11(14)15/h6-7,19H,1-5,12H2,(H2,13,21)(H,17,22)(H,18,20)(H4,14,15,16)/p+2/t6-,7+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-30.6638 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.366 g/mol | logS: -0.37836 | SlogP: -6.8809 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0347677 | Sterimol/B1: 2.98249 | Sterimol/B2: 3.14881 | Sterimol/B3: 3.15026 | |||
| Sterimol/B4: 8.26575 | Sterimol/L: 17.771 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.902 | Positive charged surface: 486.415 | Negative charged surface: 132.487 | Volume: 297.625 | |||
| Hydrophobic surface: 185.86 | Hydrophilic surface: 433.042 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
