 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccccc1C(N(C(=O)CCC(=O)Nc1noc(c1)C)c1cccnc1)C(=O)NC1CCCC1 |
| InChI: | InChI=1/C26H28FN5O4/c1-17-15-22(31-36-17)30-23(33)12-13-24(34)32(19-9-6-14-28-16-19)25(20-10-4-5-11-21(20)27)26(35)29-18-7-2-3-8-18/h4-6,9-11,14-16,18,25H,2-3,7-8,12-13H2,1H3,(H,29,35)(H,30,31,33)/t25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=131.746 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.539 g/mol | logS: -4.44548 | SlogP: 4.16462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104176 | Sterimol/B1: 4.23214 | Sterimol/B2: 5.10048 | Sterimol/B3: 5.98495 | |||
| Sterimol/B4: 6.54588 | Sterimol/L: 21.0912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.798 | Positive charged surface: 486.511 | Negative charged surface: 282.287 | Volume: 453.875 | |||
| Hydrophobic surface: 623.723 | Hydrophilic surface: 145.075 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.