 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C([NH3+])Cc1ccccc1)CCC[NH3+] |
| InChI: | InChI=1/C24H28N4O2/c25-14-6-11-22(28-23(29)21(26)15-17-7-2-1-3-8-17)24(30)27-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,25-26H2,(H,27,30)(H,28,29)/p+2/t21-,22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=91.6347 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.53 g/mol | logS: -5.20427 | SlogP: 1.13837 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0766268 | Sterimol/B1: 2.21158 | Sterimol/B2: 3.44303 | Sterimol/B3: 4.17886 | |||
| Sterimol/B4: 12.6552 | Sterimol/L: 18.5307 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.653 | Positive charged surface: 503.813 | Negative charged surface: 243.026 | Volume: 418.75 | |||
| Hydrophobic surface: 562.939 | Hydrophilic surface: 194.714 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
