 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)CCC(=O)NC(CCC(=O)[O-])C(=O)[ O-])N |
| InChI: | InChI=1/C21H23N7O6/c22-21-27-18-17(19(32)28-21)25-13(10-24-18)9-23-12-4-1-11(2-5-12)3-7-15(29)26-14(20(33)34)6-8-16(30)31/h1-2,4-5,10,14,23H,3,6-9H2,(H,26,29)(H,30,31)(H,33,34)(H3,22,24,27,28,32)/p-2/t14-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=76.84 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.442 g/mol | logS: -2.48963 | SlogP: -2.25793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0338897 | Sterimol/B1: 3.63707 | Sterimol/B2: 3.9792 | Sterimol/B3: 4.52541 | |||
| Sterimol/B4: 6.13732 | Sterimol/L: 24.1008 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.837 | Positive charged surface: 455.923 | Negative charged surface: 317.914 | Volume: 409.375 | |||
| Hydrophobic surface: 323.727 | Hydrophilic surface: 450.11 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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 | ||||
|
