 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)= O |
| InChI: | InChI=1/C24H26N4O6/c1-33-23(31)20(11-17-12-25-19-10-6-5-9-18(17)19)28-22(30)14-26-21(29)13-27-24(32)34-15-16-7-3-2-4-8-16/h2-10,12,20,25H,11,13-15H2,1H3,(H,26,29)(H,27,32)(H,28,30)/t20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=80.885 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.494 g/mol | logS: -4.48041 | SlogP: 1.67717 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0373069 | Sterimol/B1: 2.11058 | Sterimol/B2: 3.58164 | Sterimol/B3: 4.17804 | |||
| Sterimol/B4: 11.5366 | Sterimol/L: 21.7041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.489 | Positive charged surface: 526.271 | Negative charged surface: 286.438 | Volume: 436 | |||
| Hydrophobic surface: 575.898 | Hydrophilic surface: 239.591 | |||||
| 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.