 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(C(=O)C2C1CC(CC2)C)c1cc(ccc1)C(=O)Nc1ccc(cc1C)C |
| InChI: | InChI=1/C24H26N2O3/c1-14-8-10-21(16(3)11-14)25-22(27)17-5-4-6-18(13-17)26-23(28)19-9-7-15(2)12-20(19)24(26)29/h4-6,8,10-11,13,15,19-20H,7,9,12H2,1-3H3,(H,25,27)/t15-,19-,20+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=102.363 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.483 g/mol | logS: -6.23251 | SlogP: 4.48134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0412651 | Sterimol/B1: 2.38244 | Sterimol/B2: 3.77123 | Sterimol/B3: 4.06267 | |||
| Sterimol/B4: 7.74468 | Sterimol/L: 20.3497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.337 | Positive charged surface: 415.978 | Negative charged surface: 254.359 | Volume: 380.25 | |||
| Hydrophobic surface: 563.532 | Hydrophilic surface: 106.805 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.