 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)CC1(NC(=O)NCc2n(ccc2)Cc2ccccc2)CCCCC1)CC |
| InChI: | InChI=1/C23H31N3O3/c1-2-29-21(27)16-23(13-7-4-8-14-23)25-22(28)24-17-20-12-9-15-26(20)18-19-10-5-3-6-11-19/h3,5-6,9-12,15H,2,4,7-8,13-14,16-18H2,1H3,(H2,24,25,28) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=43.8912 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.519 g/mol | logS: -3.71872 | SlogP: 4.5245 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.175206 | Sterimol/B1: 2.24586 | Sterimol/B2: 2.76286 | Sterimol/B3: 6.65187 | |||
| Sterimol/B4: 9.13271 | Sterimol/L: 17.1055 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.753 | Positive charged surface: 453.005 | Negative charged surface: 220.748 | Volume: 401.75 | |||
| Hydrophobic surface: 572.48 | Hydrophilic surface: 101.273 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.