 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1CNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C |
| InChI: | InChI=1/C24H27N3O2/c1-16(2)17-9-11-18(12-10-17)26-23-14-21(20-7-3-4-8-22(20)27-23)24(28)25-15-19-6-5-13-29-19/h3-4,7-12,14,16,19H,5-6,13,15H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=105.359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.499 g/mol | logS: -6.25051 | SlogP: 5.0106 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0260983 | Sterimol/B1: 2.60835 | Sterimol/B2: 2.89915 | Sterimol/B3: 4.06653 | |||
| Sterimol/B4: 9.79709 | Sterimol/L: 19.9659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.235 | Positive charged surface: 478.667 | Negative charged surface: 220.433 | Volume: 394.25 | |||
| Hydrophobic surface: 585.018 | Hydrophilic surface: 119.217 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.