 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CCC[NH+](C1)C)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1 |
| InChI: | InChI=1/C26H26N4O/c1-30-14-4-7-22(17-30)29-26(31)18-8-10-21(11-9-18)28-24-12-13-27-25-16-20-6-3-2-5-19(20)15-23(24)25/h2-3,5-6,8-13,15-16,22H,4,7,14,17H2,1H3,(H,27,28)(H,29,31)/p+1/t22-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=98.7703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.529 g/mol | logS: -6.04363 | SlogP: 3.5385 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0448043 | Sterimol/B1: 3.83764 | Sterimol/B2: 4.23409 | Sterimol/B3: 4.92965 | |||
| Sterimol/B4: 6.17038 | Sterimol/L: 22.4389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.006 | Positive charged surface: 498.212 | Negative charged surface: 217.437 | Volume: 416.5 | |||
| Hydrophobic surface: 619.979 | Hydrophilic surface: 112.027 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
