 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCCC[NH+](C)C1CCCCC1)c1cc(nc2c1cccc2)-c1cccnc1 |
| InChI: | InChI=1/C25H30N4O/c1-29(20-10-3-2-4-11-20)16-8-15-27-25(30)22-17-24(19-9-7-14-26-18-19)28-23-13-6-5-12-21(22)23/h5-7,9,12-14,17-18,20H,2-4,8,10-11,15-16H2,1H3,(H,27,30)/p+1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=69.8521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.55 g/mol | logS: -4.803 | SlogP: 3.2641 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0307435 | Sterimol/B1: 2.32431 | Sterimol/B2: 5.16761 | Sterimol/B3: 6.32795 | |||
| Sterimol/B4: 7.81715 | Sterimol/L: 19.6601 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.709 | Positive charged surface: 541.488 | Negative charged surface: 189.675 | Volume: 422.375 | |||
| Hydrophobic surface: 633.712 | Hydrophilic surface: 105.997 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
