 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C(NC(=O)CNC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)C)CC |
| InChI: | InChI=1/C18H24N4O4/c1-3-26-18(25)11(2)22-16(23)10-21-17(24)14(19)8-12-9-20-15-7-5-4-6-13(12)15/h4-7,9,11,14,20H,3,8,10,19H2,1-2H3,(H,21,24)(H,22,23)/p+1/t11-,14-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=52.1638 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.422 g/mol | logS: -2.78451 | SlogP: -0.49513 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0372654 | Sterimol/B1: 2.70693 | Sterimol/B2: 4.57619 | Sterimol/B3: 4.72323 | |||
| Sterimol/B4: 6.80199 | Sterimol/L: 20.058 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.115 | Positive charged surface: 458.841 | Negative charged surface: 212.235 | Volume: 350.375 | |||
| Hydrophobic surface: 418.45 | Hydrophilic surface: 256.665 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
|
