 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1nn(c2nc3c(cc12)cccc3C)CCC)CCCC(=O)[O-] |
| InChI: | InChI=1/C19H22N4O3/c1-3-10-23-19-14(11-13-7-4-6-12(2)17(13)21-19)18(22-23)20-15(24)8-5-9-16(25)26/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,25,26)(H,20,22,24)/p-1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=42.9035 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.402 g/mol | logS: -4.81191 | SlogP: 2.42802 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0197183 | Sterimol/B1: 2.16498 | Sterimol/B2: 2.44231 | Sterimol/B3: 3.21319 | |||
| Sterimol/B4: 11.2979 | Sterimol/L: 19.0661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.84 | Positive charged surface: 405.206 | Negative charged surface: 233.716 | Volume: 338.5 | |||
| Hydrophobic surface: 456.842 | Hydrophilic surface: 192.998 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
