 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])C)C)Cc3ccccc3)c2)C( =CC1=O)C |
| InChI: | InChI=1/C25H28N4O5/c1-14-11-22(30)34-21-13-18(9-10-19(14)21)28-25(33)20(12-17-7-5-4-6-8-17)29-24(32)16(3)27-23(31)15(2)26/h4-11,13,15-16,20H,12,26H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/p+1/t15-,16+,20+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=100.423 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.53 g/mol | logS: -5.79939 | SlogP: 0.80997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0488644 | Sterimol/B1: 2.91378 | Sterimol/B2: 5.19484 | Sterimol/B3: 5.20209 | |||
| Sterimol/B4: 6.17799 | Sterimol/L: 21.774 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 787.515 | Positive charged surface: 493.137 | Negative charged surface: 294.377 | Volume: 451.125 | |||
| Hydrophobic surface: 534.002 | Hydrophilic surface: 253.513 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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 | ||||
|
