 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)C)CCNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C( =O)[O-])N |
| InChI: | InChI=1/C21H27N7O6/c1-28-13(10-24-17-16(28)19(32)27-21(22)26-17)8-9-23-12-4-2-11(3-5-12)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,13-14,23H,6-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2/t13-,14+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=78.7269 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.474 g/mol | logS: -3.38276 | SlogP: -3.6158 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0821274 | Sterimol/B1: 2.19514 | Sterimol/B2: 4.31489 | Sterimol/B3: 6.20218 | |||
| Sterimol/B4: 7.05097 | Sterimol/L: 18.7712 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.936 | Positive charged surface: 480.63 | Negative charged surface: 270.307 | Volume: 420.125 | |||
| Hydrophobic surface: 327.158 | Hydrophilic surface: 423.778 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 0 | ||||
|
