 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(C=Nc2c1cccc2)C(Cc1ccccc1)C(=O)NC(CCCNC(N)=N)C(O)=O |
| InChI: | InChI=1/C23H26N6O4/c24-23(25)26-12-6-11-18(22(32)33)28-20(30)19(13-15-7-2-1-3-8-15)29-14-27-17-10-5-4-9-16(17)21(29)31/h1-5,7-10,14,18-19H,6,11-13H2,(H,28,30)(H,32,33)(H4,24,25,26)/t18-,19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=37.7123 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.499 g/mol | logS: -4.7036 | SlogP: 1.24614 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.205598 | Sterimol/B1: 2.69089 | Sterimol/B2: 3.11447 | Sterimol/B3: 7.45738 | |||
| Sterimol/B4: 9.37577 | Sterimol/L: 18.2961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.875 | Positive charged surface: 459.558 | Negative charged surface: 283.317 | Volume: 418 | |||
| Hydrophobic surface: 443.996 | Hydrophilic surface: 298.879 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.