 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)NCC[NH+]3CCOCC3)C)C(c2nc1Nc1cccnc 1)C)C |
| InChI: | InChI=1/C27H39N5O3S/c1-17(25(34)29-9-10-32-11-13-35-14-12-32)20-6-7-27(3)15-21-23(18(2)22(27)24(20)33)31-26(36-21)30-19-5-4-8-28-16-19/h4-5,8,16-18,20,22,24,33H,6-7,9-15H2,1-3H3,(H,29,34)(H,30,31)/p+1/t17-,18-,20-,22+,24-,27-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=118.339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.715 g/mol | logS: -3.77368 | SlogP: 2.00207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0508028 | Sterimol/B1: 2.18177 | Sterimol/B2: 3.45272 | Sterimol/B3: 5.32448 | |||
| Sterimol/B4: 7.06848 | Sterimol/L: 25.9949 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 830.009 | Positive charged surface: 640.773 | Negative charged surface: 189.236 | Volume: 506.5 | |||
| Hydrophobic surface: 638.304 | Hydrophilic surface: 191.705 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
