 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(-n2nc(cc2C(=O)NC2CCCCNC2=O)-c2ccccc2)cc1 |
| InChI: | InChI=1/C23H24N4O3/c1-30-18-12-10-17(11-13-18)27-21(15-20(26-27)16-7-3-2-4-8-16)23(29)25-19-9-5-6-14-24-22(19)28/h2-4,7-8,10-13,15,19H,5-6,9,14H2,1H3,(H,24,28)(H,25,29)/t19-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=132.918 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.47 g/mol | logS: -5.21012 | SlogP: 2.9464 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0861116 | Sterimol/B1: 3.46638 | Sterimol/B2: 4.34924 | Sterimol/B3: 6.86361 | |||
| Sterimol/B4: 7.72095 | Sterimol/L: 16.901 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.637 | Positive charged surface: 431.364 | Negative charged surface: 238.274 | Volume: 386.75 | |||
| Hydrophobic surface: 562.755 | Hydrophilic surface: 106.882 | |||||
| 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.