 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1C(NC(=O)C2CC[NH2+]CC2)C=C(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N |
| InChI: | InChI=1/C22H30N4O5/c23-20(29)17(10-13-4-2-1-3-5-13)26-22(31)15-11-16(19(28)18(27)12-15)25-21(30)14-6-8-24-9-7-14/h1-5,11,14,16-19,24,27-28H,6-10,12H2,(H2,23,29)(H,25,30)(H,26,31)/p+1/t16-,17-,18-,19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=46.9268 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.513 g/mol | logS: -2.23611 | SlogP: -2.29073 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173358 | Sterimol/B1: 2.63872 | Sterimol/B2: 3.12804 | Sterimol/B3: 7.28429 | |||
| Sterimol/B4: 8.94261 | Sterimol/L: 16.6763 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.228 | Positive charged surface: 511.031 | Negative charged surface: 215.197 | Volume: 414.25 | |||
| Hydrophobic surface: 436.999 | Hydrophilic surface: 289.229 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
