 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1c2ccc(\C=C/NC(=O)C(NC(=O)C(NC(=O)C([NH+](C)C)Cc3ccccc3)C1C (C)C)CC(C)C)cc2 |
| InChI: | InChI=1/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/p+1/b17-16-/t25-,26-,27+,28+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=146.192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 535.709 g/mol | logS: -6.34098 | SlogP: 1.96197 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.356293 | Sterimol/B1: 3.71451 | Sterimol/B2: 3.92689 | Sterimol/B3: 8.48391 | |||
| Sterimol/B4: 10.0001 | Sterimol/L: 16.2248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 794.388 | Positive charged surface: 526.469 | Negative charged surface: 267.918 | Volume: 553.875 | |||
| Hydrophobic surface: 642.289 | Hydrophilic surface: 152.099 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
