 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CCCC1)C1(NC(=O)CNC(=O)c2ccccc2)CCCCC1 |
| InChI: | InChI=1/C21H29N3O3/c25-18(15-22-19(26)16-9-3-1-4-10-16)24-21(13-7-2-8-14-21)20(27)23-17-11-5-6-12-17/h1,3-4,9-10,17H,2,5-8,11-15H2,(H,22,26)(H,23,27)(H,24,25) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=84.0681 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.481 g/mol | logS: -4.30321 | SlogP: 2.2943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110197 | Sterimol/B1: 3.23782 | Sterimol/B2: 4.98793 | Sterimol/B3: 6.58115 | |||
| Sterimol/B4: 6.77481 | Sterimol/L: 15.7019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.901 | Positive charged surface: 447.289 | Negative charged surface: 212.612 | Volume: 374.125 | |||
| Hydrophobic surface: 573.277 | Hydrophilic surface: 86.624 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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.