 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Fc1ccccc1N1CC[NH+](CC1)CCCNC(=O)C(NC(=O)C1CCC(CC1)C)C(CC)C |
| InChI: | InChI=1/C27H43FN4O2/c1-4-21(3)25(30-26(33)22-12-10-20(2)11-13-22)27(34)29-14-7-15-31-16-18-32(19-17-31)24-9-6-5-8-23(24)28/h5-6,8-9,20-22,25H,4,7,10-19H2,1-3H3,(H,29,34)(H,30,33)/p+1/t20-,21-,22+,25-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=101.517 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.673 g/mol | logS: -5.79223 | SlogP: 2.3941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0736416 | Sterimol/B1: 2.25419 | Sterimol/B2: 2.41651 | Sterimol/B3: 6.24192 | |||
| Sterimol/B4: 10.7553 | Sterimol/L: 19.9402 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 847.96 | Positive charged surface: 646.821 | Negative charged surface: 201.139 | Volume: 503.25 | |||
| Hydrophobic surface: 712.942 | Hydrophilic surface: 135.018 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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 | ||||
|
