 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1CC2CCC3C4C\C(=C\c5c(n(nc5C)C)C)\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H38N2O2/c1-15-21(16(2)28(5)27-15)12-17-13-23-20-7-6-18-14-19(29)8-10-25(18,3)22(20)9-11-26(23,4)24(17)30/h12,18-20,22-23,29H,6-11,13-14H2,1-5H3/b17-12-/t18-,19-,20-,22-,23-,25+,26+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=251.216 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.602 g/mol | logS: -5.58498 | SlogP: 5.36214 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0820142 | Sterimol/B1: 2.34322 | Sterimol/B2: 3.25336 | Sterimol/B3: 4.91524 | |||
| Sterimol/B4: 6.86531 | Sterimol/L: 19.4822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.418 | Positive charged surface: 489.326 | Negative charged surface: 169.092 | Volume: 415.25 | |||
| Hydrophobic surface: 544.48 | Hydrophilic surface: 113.938 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.