 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2c(C=C1CN(CCCO)C(=O)Nc1ccccc1)ccc(C)c2C |
| InChI: | InChI=1/C22H25N3O3/c1-15-9-10-17-13-18(21(27)24-20(17)16(15)2)14-25(11-6-12-26)22(28)23-19-7-4-3-5-8-19/h3-5,7-10,13,26H,6,11-12,14H2,1-2H3,(H,23,28)(H,24,27) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=64.7233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.46 g/mol | logS: -4.59006 | SlogP: 3.55544 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0906198 | Sterimol/B1: 3.44776 | Sterimol/B2: 4.79928 | Sterimol/B3: 5.14464 | |||
| Sterimol/B4: 8.12046 | Sterimol/L: 15.9973 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.922 | Positive charged surface: 423.76 | Negative charged surface: 244.162 | Volume: 374.125 | |||
| Hydrophobic surface: 541.751 | Hydrophilic surface: 126.171 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.