 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CCN(CC1)Cc1ccccc1)CCCc1c2c(n(c1)CC)cccc2 |
| InChI: | InChI=1/C26H33N3O/c1-2-29-20-22(24-12-6-7-13-25(24)29)11-8-14-26(30)27-23-15-17-28(18-16-23)19-21-9-4-3-5-10-21/h3-7,9-10,12-13,20,23H,2,8,11,14-19H2,1H3,(H,27,30) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=53.4554 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.57 g/mol | logS: -4.40546 | SlogP: 5.29747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0409982 | Sterimol/B1: 2.60107 | Sterimol/B2: 3.3256 | Sterimol/B3: 4.49552 | |||
| Sterimol/B4: 7.77112 | Sterimol/L: 21.3108 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.577 | Positive charged surface: 530.825 | Negative charged surface: 223.934 | Volume: 428.875 | |||
| Hydrophobic surface: 680.581 | Hydrophilic surface: 78.996 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
