 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCC=1CCCCC=1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1 |
| InChI: | InChI=1/C26H30N2O/c1-19-20(2)28(18-22-11-7-4-8-12-22)25-14-13-23(17-24(19)25)26(29)27-16-15-21-9-5-3-6-10-21/h4,7-9,11-14,17H,3,5-6,10,15-16,18H2,1-2H3,(H,27,29) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.9053 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.539 g/mol | logS: -5.92403 | SlogP: 6.19314 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0407733 | Sterimol/B1: 2.30912 | Sterimol/B2: 2.76109 | Sterimol/B3: 4.81429 | |||
| Sterimol/B4: 9.64368 | Sterimol/L: 20.5768 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.549 | Positive charged surface: 459.013 | Negative charged surface: 247.731 | Volume: 411.875 | |||
| Hydrophobic surface: 641.498 | Hydrophilic surface: 71.051 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: no related molecules available.