 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(N1CC2(CC(CC1C2)(C)C)C)C(NC(=O)CCCCC[NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C25H39N3O2/c1-24(2)15-20-16-25(3,17-24)18-28(20)23(30)21(14-19-10-6-4-7-11-19)27-22(29)12-8-5-9-13-26/h4,6-7,10-11,20-21H,5,8-9,12-18,26H2,1-3H3,(H,27,29)/p+1/t20-,21+,25-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=78.1475 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.614 g/mol | logS: -4.22656 | SlogP: 2.94337 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0831732 | Sterimol/B1: 2.57137 | Sterimol/B2: 4.63229 | Sterimol/B3: 6.26185 | |||
| Sterimol/B4: 6.50864 | Sterimol/L: 20.5203 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.482 | Positive charged surface: 575.756 | Negative charged surface: 172.726 | Volume: 445.625 | |||
| Hydrophobic surface: 565.884 | Hydrophilic surface: 182.598 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
