 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC(O)CN(C)C1CCCc2c1cccc2)c1ccc(cc1)C(C)(C)c1ccccc1 |
| InChI: | InChI=1/C29H35NO2/c1-29(2,23-12-5-4-6-13-23)24-16-18-26(19-17-24)32-21-25(31)20-30(3)28-15-9-11-22-10-7-8-14-27(22)28/h4-8,10,12-14,16-19,25,28,31H,9,11,15,20-21H2,1-3H3/t25-,28-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=153.422 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.604 g/mol | logS: -6.94619 | SlogP: 5.85707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118173 | Sterimol/B1: 3.2772 | Sterimol/B2: 5.38856 | Sterimol/B3: 5.43226 | |||
| Sterimol/B4: 7.08237 | Sterimol/L: 17.8177 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.86 | Positive charged surface: 505.649 | Negative charged surface: 254.211 | Volume: 451.875 | |||
| Hydrophobic surface: 690.201 | Hydrophilic surface: 69.659 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
|
Ions/Tautomers related molecules
