 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)NCC(C[NH+](CC)CC)C |
| InChI: | InChI=1/C21H34N4O2/c1-6-15(5)19-21(27)24-18-11-16(9-10-17(18)23-19)20(26)22-12-14(4)13-25(7-2)8-3/h9-11,14-15,19,23H,6-8,12-13H2,1-5H3,(H,22,26)(H,24,27)/p+1/t14-,15-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=74.1189 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.537 g/mol | logS: -3.85583 | SlogP: 1.7559 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0388991 | Sterimol/B1: 2.31142 | Sterimol/B2: 4.32308 | Sterimol/B3: 4.96591 | |||
| Sterimol/B4: 5.30028 | Sterimol/L: 20.7425 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.043 | Positive charged surface: 513.337 | Negative charged surface: 192.706 | Volume: 400.5 | |||
| Hydrophobic surface: 483.137 | Hydrophilic surface: 222.906 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
