 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CCN(C(=O)Nc1ccccc1)C1CCCCC1)C1CC2CCC1(C)C2(C)C |
| InChI: | InChI=1/C25H38N2O2/c1-24(2)19-14-15-25(24,3)22(18-19)29-17-16-27(21-12-8-5-9-13-21)23(28)26-20-10-6-4-7-11-20/h4,6-7,10-11,19,21-22H,5,8-9,12-18H2,1-3H3,(H,26,28)/t19-,22-,25+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=125.79 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.591 g/mol | logS: -5.73906 | SlogP: 6.0846 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.171772 | Sterimol/B1: 2.87852 | Sterimol/B2: 5.33863 | Sterimol/B3: 5.42767 | |||
| Sterimol/B4: 7.61078 | Sterimol/L: 14.8798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.812 | Positive charged surface: 481.37 | Negative charged surface: 165.442 | Volume: 426.25 | |||
| Hydrophobic surface: 599.772 | Hydrophilic surface: 47.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.