 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=NC=2NCC3N(C1=2)CN(CC3)c1ccc(cc1)C(=O)NC(CCC(=O)[O-]) C(=O)[O-])N |
| InChI: | InChI=1/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-10-27(8-7-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/p-2/t13-,14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=69.9383 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.458 g/mol | logS: -3.36805 | SlogP: -3.88 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0810769 | Sterimol/B1: 2.75886 | Sterimol/B2: 4.45617 | Sterimol/B3: 5.95902 | |||
| Sterimol/B4: 9.65777 | Sterimol/L: 17.2139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.174 | Positive charged surface: 458.791 | Negative charged surface: 259.383 | Volume: 407.5 | |||
| Hydrophobic surface: 302.589 | Hydrophilic surface: 415.585 | |||||
| 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: 0 | ||||
|
