 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccccc1)c1ccccc1NC(=O)CCCCCN(CC)CC |
| InChI: | InChI=1/C23H31N3O2/c1-3-26(4-2)18-12-6-9-17-22(27)25-21-16-11-10-15-20(21)23(28)24-19-13-7-5-8-14-19/h5,7-8,10-11,13-16H,3-4,6,9,12,17-18H2,1-2H3,(H,24,28)(H,25,27) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=93.6793 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.52 g/mol | logS: -4.5965 | SlogP: 4.7796 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0198019 | Sterimol/B1: 3.35002 | Sterimol/B2: 3.67041 | Sterimol/B3: 5.82173 | |||
| Sterimol/B4: 7.83379 | Sterimol/L: 20.7154 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.21 | Positive charged surface: 503.123 | Negative charged surface: 235.086 | Volume: 399.25 | |||
| Hydrophobic surface: 631.964 | Hydrophilic surface: 106.246 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 0 | ||||
|
Ions/Tautomers related molecules
