 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCN(CC1)CCCNC(=O)C1(O)N(c2cc(OC)ccc2)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C23H28N4O5/c1-31-18-7-4-6-17(16-18)27-22(29)25-20-9-3-2-8-19(20)23(27,30)21(28)24-10-5-11-26-12-14-32-15-13-26/h2-4,6-9,16,30H,5,10-15H2,1H3,(H,24,28)(H,25,29)/t23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=122.113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.5 g/mol | logS: -3.73597 | SlogP: 2.0424 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0966441 | Sterimol/B1: 1.969 | Sterimol/B2: 3.89919 | Sterimol/B3: 4.79678 | |||
| Sterimol/B4: 11.9393 | Sterimol/L: 18.032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.373 | Positive charged surface: 520.832 | Negative charged surface: 191.542 | Volume: 412.5 | |||
| Hydrophobic surface: 578.702 | Hydrophilic surface: 133.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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
