 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1C2(C(CC1[N+]1(CCCCC1)C)C1C(CC2)C2(CC([NH+]3CCCCC3 )C(OC(=O)C)CC2CC1)C)C |
| InChI: | InChI=1/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/p+1/t25-,26-,27+,28-,29+,30+,31-,32+,33-,34-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=154.386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 558.848 g/mol | logS: -6.32088 | SlogP: 4.5488 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146529 | Sterimol/B1: 2.2364 | Sterimol/B2: 4.08543 | Sterimol/B3: 7.78635 | |||
| Sterimol/B4: 8.97495 | Sterimol/L: 19.972 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 845.568 | Positive charged surface: 655.755 | Negative charged surface: 189.813 | Volume: 595.5 | |||
| Hydrophobic surface: 727.591 | Hydrophilic surface: 117.977 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 10 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
