 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1cc2CCC3C4CCC(C([NH2+]CCN(C)C)C)C4(CCC3c2cc1)C |
| InChI: | InChI=1/C24H38N2O/c1-16(25-13-14-26(3)4)22-9-10-23-21-7-5-17-15-18(27)6-8-19(17)20(21)11-12-24(22,23)2/h6,8,15-16,20-23,25,27H,5,7,9-14H2,1-4H3/p+1/t16-,20+,21+,22+,23+,24-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=109.769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.589 g/mol | logS: -5.71871 | SlogP: 3.37797 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117056 | Sterimol/B1: 2.84177 | Sterimol/B2: 3.77895 | Sterimol/B3: 4.57397 | |||
| Sterimol/B4: 8.94548 | Sterimol/L: 16.8696 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.409 | Positive charged surface: 524.575 | Negative charged surface: 133.833 | Volume: 410.625 | |||
| Hydrophobic surface: 569.763 | Hydrophilic surface: 88.646 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
