 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CC(C)C)C(=O)NCC(=O)N)C1N(CCC1)C(=O)C([NH3+])C |
| InChI: | InChI=1/C16H29N5O4/c1-9(2)7-11(14(23)19-8-13(18)22)20-15(24)12-5-4-6-21(12)16(25)10(3)17/h9-12H,4-8,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)/p+1/t10-,11-,12-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=58.2745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.447 g/mol | logS: -2.3868 | SlogP: -2.2598 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0727817 | Sterimol/B1: 1.9714 | Sterimol/B2: 3.41729 | Sterimol/B3: 5.06209 | |||
| Sterimol/B4: 7.88984 | Sterimol/L: 16.9824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.132 | Positive charged surface: 491.061 | Negative charged surface: 161.071 | Volume: 353 | |||
| Hydrophobic surface: 342.849 | Hydrophilic surface: 309.283 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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 | ||||
|
