 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C(NC(=O)C(NC(=O)C1NCCC1)Cc1ccccc1)CC(C)C |
| InChI: | InChI=1/C20H29N3O4/c1-13(2)11-17(20(26)27)23-19(25)16(12-14-7-4-3-5-8-14)22-18(24)15-9-6-10-21-15/h3-5,7-8,13,15-17,21H,6,9-12H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t15-,16-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=98.8374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.469 g/mol | logS: -3.63963 | SlogP: 1.08137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135133 | Sterimol/B1: 2.48903 | Sterimol/B2: 5.72193 | Sterimol/B3: 5.73353 | |||
| Sterimol/B4: 7.49685 | Sterimol/L: 16.1103 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.231 | Positive charged surface: 449.224 | Negative charged surface: 206.006 | Volume: 372.25 | |||
| Hydrophobic surface: 471.007 | Hydrophilic surface: 184.224 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.