 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | n1c2c(ccc(N)c2)c(NCCCCCCNc2c3c(nc4c2cccc4)cc(N)cc3)c2c1cccc2 |
| InChI: | InChI=1/C32H32N6/c33-21-13-15-25-29(19-21)37-27-11-5-3-9-23(27)31(25)35-17-7-1-2-8-18-36-32-24-10-4-6-12-28(24)38-30-20-22(34)14-16-26(30)32/h3-6,9-16,19-20H,1-2,7-8,17-18,33-34H2,(H,35,37)(H,36,38) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=232.232 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.65 g/mol | logS: -7.89142 | SlogP: 7.3382 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0160073 | Sterimol/B1: 2.44677 | Sterimol/B2: 3.15927 | Sterimol/B3: 3.24688 | |||
| Sterimol/B4: 10.8263 | Sterimol/L: 21.3563 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 865.633 | Positive charged surface: 561.373 | Negative charged surface: 286.878 | Volume: 503 | |||
| Hydrophobic surface: 655.705 | Hydrophilic surface: 209.928 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
