 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)Nc1ccccc1OCCCCC)C1C2CC(C(CC2)C1C[NH+](CC)CC)(C)C |
| InChI: | InChI=1/C27H44N2O3/c1-6-9-12-17-31-24-14-11-10-13-23(24)28-26(30)32-25-20-15-16-22(27(4,5)18-20)21(25)19-29(7-2)8-3/h10-11,13-14,20-22,25H,6-9,12,15-19H2,1-5H3,(H,28,30)/p+1/t20-,21-,22-,25+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.8529 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 445.668 g/mol | logS: -6.7926 | SlogP: 5.1697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.204359 | Sterimol/B1: 2.70587 | Sterimol/B2: 4.68693 | Sterimol/B3: 6.49368 | |||
| Sterimol/B4: 11.6603 | Sterimol/L: 15.8131 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.625 | Positive charged surface: 605.994 | Negative charged surface: 204.631 | Volume: 488.375 | |||
| Hydrophobic surface: 679.016 | Hydrophilic surface: 131.609 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
