 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(NC(=O)C(NC(=O)C1[NH2+]CCC1)Cc1ccccc1)Cc1c2c([nH]c1) cccc2)C |
| InChI: | InChI=1/C26H30N4O4/c1-34-26(33)23(15-18-16-28-20-11-6-5-10-19(18)20)30-25(32)22(14-17-8-3-2-4-9-17)29-24(31)21-12-7-13-27-21/h2-6,8-11,16,21-23,27-28H,7,12-15H2,1H3,(H,29,31)(H,30,32)/p+1/t21-,22-,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=86.4762 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 463.558 g/mol | logS: -4.58742 | SlogP: 0.82144 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.246339 | Sterimol/B1: 2.13838 | Sterimol/B2: 4.79638 | Sterimol/B3: 6.72632 | |||
| Sterimol/B4: 10.8025 | Sterimol/L: 15.0148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.689 | Positive charged surface: 529.562 | Negative charged surface: 235.141 | Volume: 458.25 | |||
| Hydrophobic surface: 590.761 | Hydrophilic surface: 176.928 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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 | ||||
|
