 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C1CCCCC 1)C(OC)=O |
| InChI: | InChI=1/C29H36N4O6/c1-38-23-12-10-20(11-13-23)17-24(29(37)39-2)31-26(34)25-19-32(27(35)22-9-6-14-30-18-22)15-16-33(25)28(36)21-7-4-3-5-8-21/h6,9-14,18,21,24-25H,3-5,7-8,15-17,19H2,1-2H3,(H,31,34)/t24-,25+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=217 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.629 g/mol | logS: -4.69731 | SlogP: 2.22397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0754366 | Sterimol/B1: 2.35764 | Sterimol/B2: 5.31163 | Sterimol/B3: 5.78455 | |||
| Sterimol/B4: 10.9488 | Sterimol/L: 17.5359 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 837.418 | Positive charged surface: 645.163 | Negative charged surface: 192.256 | Volume: 510 | |||
| Hydrophobic surface: 730.655 | Hydrophilic surface: 106.763 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.