 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCC2Cc3c(nc(nc3N)N)CC2)cc 1 |
| InChI: | InChI=1/C21H26N6O5/c22-18-14-9-11(1-6-15(14)26-21(23)27-18)10-24-13-4-2-12(3-5-13)19(30)25-16(20(31)32)7-8-17(28)29/h2-5,11,16,24H,1,6-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/p-2/t11-,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=42.8245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.46 g/mol | logS: -3.62562 | SlogP: -1.76366 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0390893 | Sterimol/B1: 2.23046 | Sterimol/B2: 3.48663 | Sterimol/B3: 6.00209 | |||
| Sterimol/B4: 6.41528 | Sterimol/L: 21.4995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.174 | Positive charged surface: 448.044 | Negative charged surface: 277.13 | Volume: 398.125 | |||
| Hydrophobic surface: 327.473 | Hydrophilic surface: 397.701 | |||||
| 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 | ||||
|
