 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NC(CCCCNC(OCc1ccccc1)=O)C(=O)NN |
| InChI: | InChI=1/C22H28N4O5/c23-26-20(27)19(25-22(29)31-16-18-11-5-2-6-12-18)13-7-8-14-24-21(28)30-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,23H2,(H,24,28)(H,25,29)(H,26,27)/t19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=63.1282 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.489 g/mol | logS: -4.48892 | SlogP: 2.9008 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0304876 | Sterimol/B1: 3.00095 | Sterimol/B2: 4.33537 | Sterimol/B3: 6.10176 | |||
| Sterimol/B4: 9.05978 | Sterimol/L: 22.9101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 809.887 | Positive charged surface: 518.76 | Negative charged surface: 291.126 | Volume: 414.875 | |||
| Hydrophobic surface: 563.231 | Hydrophilic surface: 246.656 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.