 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N\C(=C/C2=N\C(=C/c3[nH]c(\C=C\4/NC(=O)C(C)=C/4C=C)c(C)c3 CCC(=O)[O-])\C(CCC(=O)[O-])=C2C)\C(C)=C1C=C |
| InChI: | InChI=1/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-13-,27-14-,28-15- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.2811 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 580.641 g/mol | logS: -6.58323 | SlogP: 2.13709 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119402 | Sterimol/B1: 1.969 | Sterimol/B2: 4.43647 | Sterimol/B3: 5.01848 | |||
| Sterimol/B4: 11.7449 | Sterimol/L: 17.3353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 831.832 | Positive charged surface: 451.753 | Negative charged surface: 377.817 | Volume: 554.25 | |||
| Hydrophobic surface: 501.59 | Hydrophilic surface: 330.242 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
