 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(OCC2n2nnc(c2)C[NH+](Cc2ccccc2)C)C(NC(=O)C2CCCCC2)C1 |
| InChI: | InChI=1/C24H33N5O3/c1-28(12-17-8-4-2-5-9-17)13-19-14-29(27-26-19)21-16-32-22-20(15-31-23(21)22)25-24(30)18-10-6-3-7-11-18/h2,4-5,8-9,14,18,20-23H,3,6-7,10-13,15-16H2,1H3,(H,25,30)/p+1/t20-,21-,22+,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=61.1381 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.568 g/mol | logS: -3.61312 | SlogP: 1.5251 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455049 | Sterimol/B1: 2.5925 | Sterimol/B2: 4.39927 | Sterimol/B3: 6.00921 | |||
| Sterimol/B4: 6.34317 | Sterimol/L: 23.3112 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 767.231 | Positive charged surface: 569.544 | Negative charged surface: 197.687 | Volume: 438.375 | |||
| Hydrophobic surface: 633.67 | Hydrophilic surface: 133.561 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
