 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC[NH+]1CC[NH+](CC1)CC)c1c2c(n( c1)C)cccc2 |
| InChI: | InChI=1/C29H37N5O2/c1-4-33-16-18-34(19-17-33)15-9-14-30-28(35)26-22-11-5-6-12-23(22)29(36)32(3)27(26)24-20-31(2)25-13-8-7-10-21(24)25/h5-8,10-13,20,26-27H,4,9,14-19H2,1-3H3,(H,30,35)/p+2/t26-,27+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=127.507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 489.664 g/mol | logS: -4.03265 | SlogP: 0.8531 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0640723 | Sterimol/B1: 4.68218 | Sterimol/B2: 5.34607 | Sterimol/B3: 5.39696 | |||
| Sterimol/B4: 7.96318 | Sterimol/L: 21.5081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 841.078 | Positive charged surface: 636.889 | Negative charged surface: 201.22 | Volume: 510.75 | |||
| Hydrophobic surface: 706.666 | Hydrophilic surface: 134.412 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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: 0 | ||||
|
