 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc2)cc(nc3N)N)C )cc1 |
| InChI: | InChI=1/C21H23N7O5/c1-28(10-12-9-24-15-8-16(22)27-19(23)18(15)25-12)13-4-2-11(3-5-13)20(31)26-14(21(32)33)6-7-17(29)30/h2-5,8-9,14H,6-7,10H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,22,23,27)/p-2/t14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=113.562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.443 g/mol | logS: -2.08085 | SlogP: -1.5296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0628461 | Sterimol/B1: 2.28716 | Sterimol/B2: 2.48219 | Sterimol/B3: 6.38304 | |||
| Sterimol/B4: 8.79155 | Sterimol/L: 19.7017 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.568 | Positive charged surface: 449.081 | Negative charged surface: 279.487 | Volume: 401 | |||
| Hydrophobic surface: 314.09 | Hydrophilic surface: 414.478 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
