 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccc(cc1)-c1nnn(c1)CC1[NH+]2CC(C(C1)CC2)C(=O)NCCNC(=O)C |
| InChI: | InChI=1/C21H27FN6O2/c1-14(29)23-7-8-24-21(30)19-12-27-9-6-16(19)10-18(27)11-28-13-20(25-26-28)15-2-4-17(22)5-3-15/h2-5,13,16,18-19H,6-12H2,1H3,(H,23,29)(H,24,30)/p+1/t16-,18-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=48.3046 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.493 g/mol | logS: -2.68538 | SlogP: -0.1038 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0547129 | Sterimol/B1: 2.53619 | Sterimol/B2: 3.53749 | Sterimol/B3: 4.28149 | |||
| Sterimol/B4: 8.8891 | Sterimol/L: 20.7864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.603 | Positive charged surface: 480.524 | Negative charged surface: 237.079 | Volume: 395.375 | |||
| Hydrophobic surface: 561.213 | Hydrophilic surface: 156.39 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
