 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CCCC(C)C1C)CCc1c2c(n(c1)Cc1ccccc1)cccc2 |
| InChI: | InChI=1/C26H32N2O/c1-19-9-8-13-24(20(19)2)27-26(29)16-15-22-18-28(17-21-10-4-3-5-11-21)25-14-7-6-12-23(22)25/h3-7,10-12,14,18-20,24H,8-9,13,15-17H2,1-2H3,(H,27,29)/t19-,20-,24-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=73.5036 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.555 g/mol | logS: -5.61434 | SlogP: 5.82947 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0377505 | Sterimol/B1: 2.04857 | Sterimol/B2: 5.09892 | Sterimol/B3: 5.71795 | |||
| Sterimol/B4: 5.72747 | Sterimol/L: 19.7992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.768 | Positive charged surface: 464.87 | Negative charged surface: 246.339 | Volume: 413.125 | |||
| Hydrophobic surface: 624.087 | Hydrophilic surface: 91.681 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.