 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1cc(ccc1)C1N(CC2OCCC2)C(=O)c2[nH]nc(c12)-c1ccccc1O |
| InChI: | InChI=1/C22H20ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-3,5-6,8-9,11,15,21,27H,4,7,10,12H2,(H,24,25)/t15-,21+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=100.671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.873 g/mol | logS: -5.36682 | SlogP: 4.2554 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.25969 | Sterimol/B1: 2.51307 | Sterimol/B2: 4.52689 | Sterimol/B3: 6.61034 | |||
| Sterimol/B4: 8.3434 | Sterimol/L: 15.6714 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.237 | Positive charged surface: 384.7 | Negative charged surface: 257.537 | Volume: 371.5 | |||
| Hydrophobic surface: 498.428 | Hydrophilic surface: 143.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.