 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1Cn1nnnc1C([NH+](Cc1ccccc1)Cc1cccnc1)c1cc2cc(OC)ccc2nc 1O |
| InChI: | InChI=1/C30H31N7O3/c1-39-24-11-12-27-23(15-24)16-26(30(38)32-27)28(29-33-34-35-37(29)20-25-10-6-14-40-25)36(18-21-7-3-2-4-8-21)19-22-9-5-13-31-17-22/h2-5,7-9,11-13,15-17,25,28H,6,10,14,18-20H2,1H3,(H,32,38)/p+1/t25-,28+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=63.3511 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 538.632 g/mol | logS: -4.23716 | SlogP: 3.7789 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177668 | Sterimol/B1: 2.18198 | Sterimol/B2: 3.58552 | Sterimol/B3: 6.37327 | |||
| Sterimol/B4: 12.7576 | Sterimol/L: 15.8621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 792.931 | Positive charged surface: 543.253 | Negative charged surface: 214.385 | Volume: 520.625 | |||
| Hydrophobic surface: 689.783 | Hydrophilic surface: 103.148 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
