 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccc(cc1)CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)COc1ccccc1 |
| InChI: | InChI=1/C25H28FN5O2/c26-20-8-6-18(7-9-20)13-27-25(32)24-16-30-11-10-19(24)12-22(30)15-31-14-21(28-29-31)17-33-23-4-2-1-3-5-23/h1-9,14,19,22,24H,10-13,15-17H2,(H,27,32)/p+1/t19-,22-,24+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=67.8285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.538 g/mol | logS: -3.84937 | SlogP: 2.4051 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0577566 | Sterimol/B1: 3.59637 | Sterimol/B2: 4.24098 | Sterimol/B3: 4.81033 | |||
| Sterimol/B4: 8.72164 | Sterimol/L: 20.874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 777.841 | Positive charged surface: 498.29 | Negative charged surface: 279.551 | Volume: 433.75 | |||
| Hydrophobic surface: 664.352 | Hydrophilic surface: 113.489 | |||||
| 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: 0 | ||||
|
