 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCC1N(CCC1)CC |
| InChI: | InChI=1/C21H27N3O2/c1-3-23-12-6-9-17(23)14-22-20(25)15-24-13-7-11-19(24)21(26)18-10-5-4-8-16(18)2/h4-5,7-8,10-11,13,17H,3,6,9,12,14-15H2,1-2H3,(H,22,25)/t17-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.6858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.466 g/mol | logS: -3.37181 | SlogP: 2.89442 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0845762 | Sterimol/B1: 2.31863 | Sterimol/B2: 4.79403 | Sterimol/B3: 5.64767 | |||
| Sterimol/B4: 5.74656 | Sterimol/L: 17.6549 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.458 | Positive charged surface: 445.385 | Negative charged surface: 213.073 | Volume: 364.375 | |||
| Hydrophobic surface: 565.066 | Hydrophilic surface: 93.392 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules
