 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C=O)C(NC(=O)C)CC(C)C |
| InChI: | InChI=1/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/p+1/t15-,16+,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-24.9531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.57 g/mol | logS: -3.96669 | SlogP: -1.8046 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.126672 | Sterimol/B1: 3.21151 | Sterimol/B2: 6.43967 | Sterimol/B3: 6.90363 | |||
| Sterimol/B4: 7.41641 | Sterimol/L: 19.6124 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.893 | Positive charged surface: 588.875 | Negative charged surface: 222.019 | Volume: 441.625 | |||
| Hydrophobic surface: 438.972 | Hydrophilic surface: 371.921 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
