 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | o1c(ccc1CN(Cc1cc(ccc1)C)C1CCCCC1)C(=O)NCCc1ncccc1 |
| InChI: | InChI=1/C27H33N3O2/c1-21-8-7-9-22(18-21)19-30(24-11-3-2-4-12-24)20-25-13-14-26(32-25)27(31)29-17-15-23-10-5-6-16-28-23/h5-10,13-14,16,18,24H,2-4,11-12,15,17,19-20H2,1H3,(H,29,31) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=102.504 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.58 g/mol | logS: -5.74406 | SlogP: 5.82319 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.070723 | Sterimol/B1: 2.75812 | Sterimol/B2: 4.56566 | Sterimol/B3: 5.75737 | |||
| Sterimol/B4: 5.93909 | Sterimol/L: 21.7255 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 749.935 | Positive charged surface: 511.812 | Negative charged surface: 238.123 | Volume: 443.125 | |||
| Hydrophobic surface: 686.328 | Hydrophilic surface: 63.607 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
