 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OCC(NC(=O)C(N)Cc1[nH+]c[nH]c1)C(=O)Nc1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C19H21N5O3/c20-16(8-15-9-21-11-22-15)18(26)24-17(10-25)19(27)23-14-6-5-12-3-1-2-4-13(12)7-14/h1-7,9,11,16-17,25H,8,10,20H2,(H,21,22)(H,23,27)(H,24,26)/p+1/t16-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=77.2849 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.417 g/mol | logS: -3.68836 | SlogP: -0.03243 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0332076 | Sterimol/B1: 3.26023 | Sterimol/B2: 4.21283 | Sterimol/B3: 4.27267 | |||
| Sterimol/B4: 6.95539 | Sterimol/L: 19.3173 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.682 | Positive charged surface: 453.53 | Negative charged surface: 187.759 | Volume: 352 | |||
| Hydrophobic surface: 391.708 | Hydrophilic surface: 257.974 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
