 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCC(=O)NCC(=O)[O-])C([NH3+])CCCNC(=[NH2+])N |
| InChI: | InChI=1/C10H20N6O4/c11-6(2-1-3-14-10(12)13)9(20)16-4-7(17)15-5-8(18)19/h6H,1-5,11H2,(H,15,17)(H,16,20)(H,18,19)(H4,12,13,14)/p+1/t6-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-25.269 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.316 g/mol | logS: -0.55863 | SlogP: -6.9772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0389794 | Sterimol/B1: 3.08702 | Sterimol/B2: 3.11642 | Sterimol/B3: 3.18994 | |||
| Sterimol/B4: 6.66001 | Sterimol/L: 18.8429 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.558 | Positive charged surface: 424.757 | Negative charged surface: 150.801 | Volume: 269.25 | |||
| Hydrophobic surface: 177.315 | Hydrophilic surface: 398.243 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
