 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)Cn1c2c(ccc(c2)C)c(CNC2CCC(CC2)C)c1C(O)=O |
| InChI: | InChI=1/C26H32N2O3/c1-17-4-9-20(10-5-17)27-15-23-22-13-6-18(2)14-24(22)28(25(23)26(29)30)16-19-7-11-21(31-3)12-8-19/h6-8,11-14,17,20,27H,4-5,9-10,15-16H2,1-3H3,(H,29,30)/t17-,20- |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=75.2181 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.553 g/mol | logS: -5.71017 | SlogP: 5.90592 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556883 | Sterimol/B1: 2.42622 | Sterimol/B2: 3.98196 | Sterimol/B3: 4.09433 | |||
| Sterimol/B4: 10.3875 | Sterimol/L: 20.1222 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.411 | Positive charged surface: 513.662 | Negative charged surface: 204.824 | Volume: 430.625 | |||
| Hydrophobic surface: 600.534 | Hydrophilic surface: 121.877 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.