 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C C=C)cc1 |
| InChI: | InChI=1/C22H24N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h2-6,10,15H,1,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/p-2/t15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.8889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 478.469 g/mol | logS: -4.26562 | SlogP: -1.5784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0692746 | Sterimol/B1: 2.47217 | Sterimol/B2: 3.32958 | Sterimol/B3: 5.55314 | |||
| Sterimol/B4: 11.5584 | Sterimol/L: 19.1421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.823 | Positive charged surface: 450.155 | Negative charged surface: 315.669 | Volume: 428.5 | |||
| Hydrophobic surface: 274.529 | Hydrophilic surface: 491.294 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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 | ||||
|
