 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(=O)C([NH3+])Cc1ccccc1)C1N(CCC1)C(CCCNC(=[NH2+])N)C#N |
| InChI: | InChI=1/C20H29N7O2/c21-13-15(8-4-10-25-20(23)24)27-11-5-9-17(27)19(29)26-18(28)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-12,22H2,(H4,23,24,25)(H,26,28,29)/p+2/t15-,16+,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=6.45626 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.515 g/mol | logS: -3.17409 | SlogP: -2.71745 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0867736 | Sterimol/B1: 3.17902 | Sterimol/B2: 3.61178 | Sterimol/B3: 5.83377 | |||
| Sterimol/B4: 7.54373 | Sterimol/L: 20.0227 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.423 | Positive charged surface: 509.379 | Negative charged surface: 201.044 | Volume: 404.875 | |||
| Hydrophobic surface: 411.259 | Hydrophilic surface: 299.164 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 4 | |||
| 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: 0 | ||||
|
