 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Oc1cc2CCC3C4CC\C(=N/N=C/c5c(n(nc5C)C)C)\C4(CCC3c2cc1)C |
| InChI: | InChI=1/C25H32N4O/c1-15-22(16(2)29(4)28-15)14-26-27-24-10-9-23-21-7-5-17-13-18(30)6-8-19(17)20(21)11-12-25(23,24)3/h6,8,13-14,20-21,23,30H,5,7,9-12H2,1-4H3/b26-14+,27-24+/t20-,21-,23-,25-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=142.44 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.558 g/mol | logS: -5.17132 | SlogP: 5.43291 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0304279 | Sterimol/B1: 2.36643 | Sterimol/B2: 2.77985 | Sterimol/B3: 4.30721 | |||
| Sterimol/B4: 6.90495 | Sterimol/L: 21.6565 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.569 | Positive charged surface: 500.287 | Negative charged surface: 189.282 | Volume: 412.375 | |||
| Hydrophobic surface: 567.624 | Hydrophilic surface: 121.945 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.