 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1cc(cc(c1)C)C)C1CCC(CC1)CNC(=O)C1NCc2c(C1)cccc2 |
| InChI: | InChI=1/C26H33N3O2/c1-17-11-18(2)13-23(12-17)29-25(30)20-9-7-19(8-10-20)15-28-26(31)24-14-21-5-3-4-6-22(21)16-27-24/h3-6,11-13,19-20,24,27H,7-10,14-16H2,1-2H3,(H,28,31)(H,29,30)/t19-,20+,24-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=108.846 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.569 g/mol | logS: -5.21482 | SlogP: 4.14541 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0694456 | Sterimol/B1: 2.075 | Sterimol/B2: 2.80187 | Sterimol/B3: 5.62436 | |||
| Sterimol/B4: 9.81804 | Sterimol/L: 20.8345 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.772 | Positive charged surface: 512.418 | Negative charged surface: 236.354 | Volume: 427.25 | |||
| Hydrophobic surface: 660.869 | Hydrophilic surface: 87.903 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: no related molecules available.