 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(C(C(=O)N/C(=N/C=2NC(=O)C=C(N=2)CCC)/Nc2ccccc2)C)C(=O)c 2c1cccc2 |
| InChI: | InChI=1/C25H24N6O4/c1-3-9-17-14-20(32)28-24(27-17)30-25(26-16-10-5-4-6-11-16)29-21(33)15(2)31-22(34)18-12-7-8-13-19(18)23(31)35/h4-8,10-15H,3,9H2,1-2H3,(H3,26,27,28,29,30,32,33)/t15-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.505 g/mol | logS: -6.73684 | SlogP: 2.4252 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136931 | Sterimol/B1: 2.11776 | Sterimol/B2: 3.4924 | Sterimol/B3: 6.13535 | |||
| Sterimol/B4: 8.607 | Sterimol/L: 17.7232 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.567 | Positive charged surface: 425.94 | Negative charged surface: 285.627 | Volume: 430.625 | |||
| Hydrophobic surface: 474.078 | Hydrophilic surface: 237.489 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.