 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)C(N(CC=C)c1ccccc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C24H30N2O2/c1-3-18-26(21-12-8-5-9-13-21)23(19-14-16-22(28-2)17-15-19)24(27)25-20-10-6-4-7-11-20/h3,5,8-9,12-17,20,23H,1,4,6-7,10-11,18H2,2H3,(H,25,27)/t23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=130.649 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.516 g/mol | logS: -5.27051 | SlogP: 4.9733 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173811 | Sterimol/B1: 2.39307 | Sterimol/B2: 3.78627 | Sterimol/B3: 6.23164 | |||
| Sterimol/B4: 9.88144 | Sterimol/L: 15.8241 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.981 | Positive charged surface: 469.068 | Negative charged surface: 203.913 | Volume: 395.375 | |||
| Hydrophobic surface: 593.456 | Hydrophilic surface: 79.525 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.