 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)COc1ccccc1 |
| InChI: | InChI=1/C26H29N5O4/c32-26(27-12-18-6-7-24-25(10-18)35-17-34-24)23-15-30-9-8-19(23)11-21(30)14-31-13-20(28-29-31)16-33-22-4-2-1-3-5-22/h1-7,10,13,19,21,23H,8-9,11-12,14-17H2,(H,27,32)/t19-,21-,23+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=120.692 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.549 g/mol | logS: -3.53388 | SlogP: 3.4118 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.064992 | Sterimol/B1: 3.47904 | Sterimol/B2: 3.72636 | Sterimol/B3: 5.59898 | |||
| Sterimol/B4: 9.60844 | Sterimol/L: 21.0404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 790.419 | Positive charged surface: 528.659 | Negative charged surface: 261.76 | Volume: 448.25 | |||
| Hydrophobic surface: 632.716 | Hydrophilic surface: 157.703 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
