 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(C1CCCCC1)c1ccccc1)C[NH+](CC)CC |
| InChI: | InChI=1/C19H30N2O/c1-3-21(4-2)15-18(22)20-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5,7-8,11-12,17,19H,3-4,6,9-10,13-15H2,1-2H3,(H,20,22)/p+1/t19-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=43.1096 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.47 g/mol | logS: -4.2333 | SlogP: 2.4444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923472 | Sterimol/B1: 3.22984 | Sterimol/B2: 4.04757 | Sterimol/B3: 4.65791 | |||
| Sterimol/B4: 7.85276 | Sterimol/L: 14.0284 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.014 | Positive charged surface: 450.77 | Negative charged surface: 157.244 | Volume: 341.875 | |||
| Hydrophobic surface: 522.133 | Hydrophilic surface: 85.881 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
