 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N=C(NC=2NCC(NC1=2)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C (=O)[O-])N |
| InChI: | InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t11-,13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.5162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.43 g/mol | logS: -3.24596 | SlogP: -4.7972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120585 | Sterimol/B1: 2.58255 | Sterimol/B2: 4.83905 | Sterimol/B3: 5.33039 | |||
| Sterimol/B4: 10.3685 | Sterimol/L: 15.3413 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.358 | Positive charged surface: 409.163 | Negative charged surface: 291.196 | Volume: 400.75 | |||
| Hydrophobic surface: 233.834 | Hydrophilic surface: 466.524 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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: 0 | ||||
|
