 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CC(N(C(=O)c2ccccc2C)C12CC(CCC2)C)C(=O)NCc1ncccc1 |
| InChI: | InChI=1/C24H29N3O3/c1-17-8-7-12-24(14-17)27(23(29)20-11-4-3-9-18(20)2)21(16-30-24)22(28)26-15-19-10-5-6-13-25-19/h3-6,9-11,13,17,21H,7-8,12,14-16H2,1-2H3,(H,26,28)/t17-,21+,24+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=238.816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.514 g/mol | logS: -5.06799 | SlogP: 3.72022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125446 | Sterimol/B1: 2.31743 | Sterimol/B2: 2.7887 | Sterimol/B3: 6.17995 | |||
| Sterimol/B4: 8.08782 | Sterimol/L: 16.8388 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.587 | Positive charged surface: 452.819 | Negative charged surface: 186.768 | Volume: 398.75 | |||
| Hydrophobic surface: 566.329 | Hydrophilic surface: 73.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.