 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCCCn1ccnc1 |
| InChI: | InChI=1/C22H25N5O4/c28-20(26-10-12-31-13-11-26)15-27-14-18(17-4-1-2-5-19(17)27)21(29)22(30)24-6-3-8-25-9-7-23-16-25/h1-2,4-5,7,9,14,16H,3,6,8,10-13,15H2,(H,24,30) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=97.1579 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.473 g/mol | logS: -2.89867 | SlogP: 1.6186 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0370618 | Sterimol/B1: 2.52522 | Sterimol/B2: 3.41356 | Sterimol/B3: 3.86426 | |||
| Sterimol/B4: 10.5142 | Sterimol/L: 20.5381 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.586 | Positive charged surface: 526.963 | Negative charged surface: 196.78 | Volume: 400.25 | |||
| Hydrophobic surface: 574.744 | Hydrophilic surface: 154.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.