 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)Nc1ccc(cc1)CCCC |
| InChI: | InChI=1/C20H25N5O5/c1-2-3-4-11-5-7-12(8-6-11)22-20-23-17-14(18(29)24-20)21-10-25(17)19-16(28)15(27)13(9-26)30-19/h5-8,10,13,15-16,19,26-28H,2-4,9H2,1H3,(H2,22,23,24,29)/t13-,15+,16-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=104.816 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.45 g/mol | logS: -4.40311 | SlogP: 0.77567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0824095 | Sterimol/B1: 2.84923 | Sterimol/B2: 3.02398 | Sterimol/B3: 4.5375 | |||
| Sterimol/B4: 10.1551 | Sterimol/L: 14.5275 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.555 | Positive charged surface: 483.926 | Negative charged surface: 196.629 | Volume: 378.25 | |||
| Hydrophobic surface: 398.584 | Hydrophilic surface: 281.971 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.