 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)CC1N1C=C(C)C(=NC1=O)NCCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C20H24N4O4/c1-12-10-24(18-8-16(26)17(11-25)28-18)20(27)23-19(12)21-7-6-13-9-22-15-5-3-2-4-14(13)15/h2-5,9-10,16-18,22,25-26H,6-8,11H2,1H3,(H,21,23,27)/t16-,17-,18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.9609 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.436 g/mol | logS: -2.50695 | SlogP: 1.50607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0567901 | Sterimol/B1: 2.26559 | Sterimol/B2: 2.92086 | Sterimol/B3: 4.89415 | |||
| Sterimol/B4: 7.60934 | Sterimol/L: 19.3866 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.885 | Positive charged surface: 449.658 | Negative charged surface: 215.376 | Volume: 362.25 | |||
| Hydrophobic surface: 459.078 | Hydrophilic surface: 210.807 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.