 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCCC1CNC(=O)\C(=C/c1c2c(n(c1)CC(=O)NCc1occc1)cccc2)\C#N |
| InChI: | InChI=1/C24H24N4O4/c25-12-17(24(30)27-14-20-6-4-10-32-20)11-18-15-28(22-8-2-1-7-21(18)22)16-23(29)26-13-19-5-3-9-31-19/h1-3,5,7-9,11,15,20H,4,6,10,13-14,16H2,(H,26,29)(H,27,30)/b17-11-/t20-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=83.1225 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.48 g/mol | logS: -4.99476 | SlogP: 3.28568 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0738539 | Sterimol/B1: 2.54827 | Sterimol/B2: 2.7046 | Sterimol/B3: 6.18791 | |||
| Sterimol/B4: 12.4037 | Sterimol/L: 18.416 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 770.641 | Positive charged surface: 480.747 | Negative charged surface: 286.089 | Volume: 412.625 | |||
| Hydrophobic surface: 598.873 | Hydrophilic surface: 171.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.