 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCN(C)C)c1ccc(-n2c3CCCCCc3cc2-c2ccccc2)cc1 |
| InChI: | InChI=1/C26H31N3O/c1-28(2)18-17-27-26(30)21-13-15-23(16-14-21)29-24-12-8-4-7-11-22(24)19-25(29)20-9-5-3-6-10-20/h3,5-6,9-10,13-16,19H,4,7-8,11-12,17-18H2,1-2H3,(H,27,30) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=121.388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.554 g/mol | logS: -5.5892 | SlogP: 4.70454 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0468747 | Sterimol/B1: 2.53488 | Sterimol/B2: 4.31565 | Sterimol/B3: 5.11566 | |||
| Sterimol/B4: 9.41486 | Sterimol/L: 18.9583 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.103 | Positive charged surface: 528.578 | Negative charged surface: 184.525 | Volume: 418.5 | |||
| Hydrophobic surface: 659.983 | Hydrophilic surface: 53.12 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
