 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CCCCC1)N(Cc1n(ccc1)Cc1ccccc1)C(C)C |
| InChI: | InChI=1/C22H31N3O/c1-18(2)25(22(26)23-20-12-7-4-8-13-20)17-21-14-9-15-24(21)16-19-10-5-3-6-11-19/h3,5-6,9-11,14-15,18,20H,4,7-8,12-13,16-17H2,1-2H3,(H,23,26) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=37.0081 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.51 g/mol | logS: -3.64985 | SlogP: 5.3219 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0698115 | Sterimol/B1: 2.20387 | Sterimol/B2: 3.99112 | Sterimol/B3: 5.33209 | |||
| Sterimol/B4: 6.47525 | Sterimol/L: 17.4432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.221 | Positive charged surface: 424.596 | Negative charged surface: 195.625 | Volume: 378.75 | |||
| Hydrophobic surface: 534.021 | Hydrophilic surface: 86.2 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.