 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C12CC3(NC(=O)C(NC(=O)C[NH3+])Cc4ccccc4)CC(C1)CC(C2)C3 )C |
| InChI: | InChI=1/C23H31N3O4/c1-30-21(29)22-9-16-7-17(10-22)12-23(11-16,14-22)26-20(28)18(25-19(27)13-24)8-15-5-3-2-4-6-15/h2-6,16-18H,7-14,24H2,1H3,(H,25,27)(H,26,28)/p+1/t16-,17+,18-,22+,23-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=84.1766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.526 g/mol | logS: -3.59448 | SlogP: 0.58397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0677274 | Sterimol/B1: 3.57229 | Sterimol/B2: 3.88774 | Sterimol/B3: 4.03506 | |||
| Sterimol/B4: 8.12539 | Sterimol/L: 17.9964 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.509 | Positive charged surface: 538.031 | Negative charged surface: 162.478 | Volume: 407 | |||
| Hydrophobic surface: 540.777 | Hydrophilic surface: 159.732 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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 | ||||
|
