 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(Cc1cccnc1)C(O C)=O |
| InChI: | InChI=1/C25H30FN5O5/c1-16(2)28-25(35)31-11-10-30(23(33)18-7-4-8-19(26)13-18)15-21(31)22(32)29-20(24(34)36-3)12-17-6-5-9-27-14-17/h4-9,13-14,16,20-21H,10-12,15H2,1-3H3,(H,28,35)(H,29,32)/t20-,21+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=168.064 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 499.543 g/mol | logS: -3.58303 | SlogP: 1.36557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0818086 | Sterimol/B1: 2.11371 | Sterimol/B2: 5.05018 | Sterimol/B3: 5.82151 | |||
| Sterimol/B4: 8.1299 | Sterimol/L: 16.5568 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.615 | Positive charged surface: 521.504 | Negative charged surface: 218.111 | Volume: 459 | |||
| Hydrophobic surface: 603.838 | Hydrophilic surface: 135.777 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.