 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NCC([NH+]1CCN(CC1)c1ccccc1)c1cccnc1)C1CCCCC1 |
| InChI: | InChI=1/C24H32N4O/c29-24(20-8-3-1-4-9-20)26-19-23(21-10-7-13-25-18-21)28-16-14-27(15-17-28)22-11-5-2-6-12-22/h2,5-7,10-13,18,20,23H,1,3-4,8-9,14-17,19H2,(H,26,29)/p+1/t23-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=105.349 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.555 g/mol | logS: -3.87148 | SlogP: 2.3198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0681583 | Sterimol/B1: 2.55253 | Sterimol/B2: 3.44755 | Sterimol/B3: 5.41004 | |||
| Sterimol/B4: 7.89618 | Sterimol/L: 19.7491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.822 | Positive charged surface: 528.701 | Negative charged surface: 161.121 | Volume: 415.75 | |||
| Hydrophobic surface: 611.644 | Hydrophilic surface: 78.178 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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 | ||||
|
