 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc2C3[NH+](CC(CC)C(C3)CC3[NH2+]CCc4c3[nH]c3c4cc(O)cc3) CCc2cc1OC |
| InChI: | InChI=1/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/p+2/t17-,19-,25+,26-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=107.581 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.649 g/mol | logS: -4.83923 | SlogP: 2.86074 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118479 | Sterimol/B1: 2.22157 | Sterimol/B2: 5.03643 | Sterimol/B3: 5.38593 | |||
| Sterimol/B4: 12.3791 | Sterimol/L: 20.202 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.237 | Positive charged surface: 637.668 | Negative charged surface: 163.835 | Volume: 487 | |||
| Hydrophobic surface: 658.523 | Hydrophilic surface: 147.714 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
