 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)N1CCCC1C(=O)N |
| InChI: | InChI=1/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/p+1/t10-,11+,12+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=53.6689 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.398 g/mol | logS: -1.62785 | SlogP: -2.38903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138731 | Sterimol/B1: 2.5843 | Sterimol/B2: 4.13524 | Sterimol/B3: 4.27672 | |||
| Sterimol/B4: 8.00041 | Sterimol/L: 15.718 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.654 | Positive charged surface: 456.824 | Negative charged surface: 141.83 | Volume: 332.625 | |||
| Hydrophobic surface: 292.978 | Hydrophilic surface: 305.676 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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 | ||||
|
