 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc2C3[NH+](CC(CC)C(O)(C3)Cc3nccc4c3cccc4)CCc2cc1OC |
| InChI: | InChI=1/C27H32N2O3/c1-4-20-17-29-12-10-19-13-25(31-2)26(32-3)14-22(19)24(29)16-27(20,30)15-23-21-8-6-5-7-18(21)9-11-28-23/h5-9,11,13-14,20,24,30H,4,10,12,15-17H2,1-3H3/p+1/t20-,24-,27+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=106.939 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.572 g/mol | logS: -5.18543 | SlogP: 3.23324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.162515 | Sterimol/B1: 2.4065 | Sterimol/B2: 4.6369 | Sterimol/B3: 5.20286 | |||
| Sterimol/B4: 11.1751 | Sterimol/L: 16.1179 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.883 | Positive charged surface: 534.817 | Negative charged surface: 142.281 | Volume: 440.875 | |||
| Hydrophobic surface: 612.713 | Hydrophilic surface: 70.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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 | ||||
|
