 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2c(cccc2)C12[NH+]1C(CC2C(=O)Nc2ccccc2C)CCC1 |
| InChI: | InChI=1/C22H23N3O2/c1-14-7-2-4-10-18(14)23-20(26)17-13-15-8-6-12-25(15)22(17)16-9-3-5-11-19(16)24-21(22)27/h2-5,7,9-11,15,17H,6,8,12-13H2,1H3,(H,23,26)(H,24,27)/p+1/t15-,17+,22+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.9156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.453 g/mol | logS: -4.39924 | SlogP: 2.15982 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128136 | Sterimol/B1: 2.81183 | Sterimol/B2: 4.27937 | Sterimol/B3: 4.96999 | |||
| Sterimol/B4: 6.82787 | Sterimol/L: 15.1651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.827 | Positive charged surface: 382.261 | Negative charged surface: 210.566 | Volume: 359 | |||
| Hydrophobic surface: 511.562 | Hydrophilic surface: 81.265 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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 | ||||
|
