 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=NC=2NCC(CC1=2)CCc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[ O-])N |
| InChI: | InChI=1/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/p-2/t12-,15+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=20.3207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.444 g/mol | logS: -3.93918 | SlogP: -2.73683 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0382818 | Sterimol/B1: 2.65596 | Sterimol/B2: 3.36841 | Sterimol/B3: 5.71916 | |||
| Sterimol/B4: 7.08074 | Sterimol/L: 22.2371 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.434 | Positive charged surface: 435.806 | Negative charged surface: 287.628 | Volume: 394.25 | |||
| Hydrophobic surface: 304.703 | Hydrophilic surface: 418.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
