 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C([NH3+])CC1CCCCC1)C(=O)NNc1ccc(cc1)C |
| InChI: | InChI=1/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/p+1/t15-,16+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=61.3396 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.43 g/mol | logS: -4.22565 | SlogP: 1.37992 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0529879 | Sterimol/B1: 2.50432 | Sterimol/B2: 3.2013 | Sterimol/B3: 3.76007 | |||
| Sterimol/B4: 6.77899 | Sterimol/L: 18.2889 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.951 | Positive charged surface: 448.652 | Negative charged surface: 161.299 | Volume: 320.75 | |||
| Hydrophobic surface: 471.807 | Hydrophilic surface: 138.144 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
