 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCc1c(NC(=O)C)cc(cc1NC(=O)C)CCNC(=O)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C28H30N4O4/c1-19(33)31-25-17-21(13-15-29-27(35)22-9-5-3-6-10-22)18-26(32-20(2)34)24(25)14-16-30-28(36)23-11-7-4-8-12-23/h3-12,17-18H,13-16H2,1-2H3,(H,29,35)(H,30,36)(H,31,33)(H,32,34) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=120.961 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.572 g/mol | logS: -5.75478 | SlogP: 3.54834 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0386813 | Sterimol/B1: 2.24893 | Sterimol/B2: 2.91781 | Sterimol/B3: 4.91711 | |||
| Sterimol/B4: 11.7033 | Sterimol/L: 25.2855 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 863.015 | Positive charged surface: 501.098 | Negative charged surface: 361.917 | Volume: 476.125 | |||
| Hydrophobic surface: 702.71 | Hydrophilic surface: 160.305 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.