 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CCCC1)C1(NC(=O)Cc2c3c([nH]c2)cccc3)CCCCC1 |
| InChI: | InChI=1/C22H29N3O2/c26-20(14-16-15-23-19-11-5-4-10-18(16)19)25-22(12-6-1-7-13-22)21(27)24-17-8-2-3-9-17/h4-5,10-11,15,17,23H,1-3,6-9,12-14H2,(H,24,27)(H,25,26) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=77.7884 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.493 g/mol | logS: -4.48201 | SlogP: 3.58827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111307 | Sterimol/B1: 3.39659 | Sterimol/B2: 4.01865 | Sterimol/B3: 6.2423 | |||
| Sterimol/B4: 7.07058 | Sterimol/L: 14.8558 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.876 | Positive charged surface: 422.908 | Negative charged surface: 183.346 | Volume: 371.625 | |||
| Hydrophobic surface: 526.123 | Hydrophilic surface: 83.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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.