 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]C1CCCCC1C |
| InChI: | InChI=1/C20H30N2O/c1-14-8-4-6-10-19(14)21-12-17(23)13-22-16(3)15(2)18-9-5-7-11-20(18)22/h5,7,9,11,14,17,19,21,23H,4,6,8,10,12-13H2,1-3H3/p+1/t14-,17+,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=43.2411 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.481 g/mol | logS: -3.25557 | SlogP: 3.02754 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0564348 | Sterimol/B1: 2.35546 | Sterimol/B2: 3.23812 | Sterimol/B3: 4.71823 | |||
| Sterimol/B4: 7.37785 | Sterimol/L: 16.6845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.803 | Positive charged surface: 436.984 | Negative charged surface: 165.981 | Volume: 346.75 | |||
| Hydrophobic surface: 551.512 | Hydrophilic surface: 56.291 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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 | ||||
|
