 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1[nH+]c[nH]c1)C(=O) N |
| InChI: | InChI=1/C23H25N5O5/c24-21(30)19(10-15-6-8-18(29)9-7-15)27-22(31)20(11-17-12-25-14-26-17)28-23(32)33-13-16-4-2-1-3-5-16/h1-9,12,14,19-20,29H,10-11,13H2,(H2,24,30)(H,25,26)(H,27,31)(H,28,32)/p+1/t19-,20+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=39.4829 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.491 g/mol | logS: -4.0885 | SlogP: 0.85104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147631 | Sterimol/B1: 4.11047 | Sterimol/B2: 4.98337 | Sterimol/B3: 6.46536 | |||
| Sterimol/B4: 8.3797 | Sterimol/L: 17.481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.602 | Positive charged surface: 509.633 | Negative charged surface: 244.969 | Volume: 425.375 | |||
| Hydrophobic surface: 438.279 | Hydrophilic surface: 316.323 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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 | ||||
|
