 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)CC(O)CCC |
| InChI: | InChI=1/C20H27N3O3/c1-3-5-15(24)12-23-9-8-18-17(13-23)20(25)22-19(21-18)11-14-6-4-7-16(10-14)26-2/h4,6-7,10,15,24H,3,5,8-9,11-13H2,1-2H3,(H,21,22,25)/t15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=65.0769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.454 g/mol | logS: -3.62505 | SlogP: 1.88677 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0558707 | Sterimol/B1: 3.5689 | Sterimol/B2: 3.7793 | Sterimol/B3: 4.27836 | |||
| Sterimol/B4: 7.90749 | Sterimol/L: 18.4984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.671 | Positive charged surface: 504.748 | Negative charged surface: 153.923 | Volume: 357.5 | |||
| Hydrophobic surface: 507.797 | Hydrophilic surface: 150.874 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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
