 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(CNc1ccc(cc1)C)Cn1c2CCCCc2c2c1cccc2 |
| InChI: | InChI=1/C22H26N2O/c1-16-10-12-17(13-11-16)23-14-18(25)15-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2,4,6,8,10-13,18,23,25H,3,5,7,9,14-15H2,1H3/t18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.9889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 334.463 g/mol | logS: -4.51978 | SlogP: 4.56786 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050634 | Sterimol/B1: 3.33139 | Sterimol/B2: 4.23818 | Sterimol/B3: 5.40056 | |||
| Sterimol/B4: 6.52195 | Sterimol/L: 17.7667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.872 | Positive charged surface: 415.882 | Negative charged surface: 200.981 | Volume: 350.875 | |||
| Hydrophobic surface: 573.77 | Hydrophilic surface: 48.102 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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.