 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C)C1CCC2C3C(CCC12C)C1(CC(C#N)C(=O)NC1CC3)C |
| InChI: | InChI=1/C21H30N2O3/c1-12(24)26-18-7-5-15-14-4-6-17-21(3,10-13(11-22)19(25)23-17)16(14)8-9-20(15,18)2/h13-18H,4-10H2,1-3H3,(H,23,25)/t13-,14+,15-,16+,17-,18+,20+,21-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=120.674 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.482 g/mol | logS: -3.73233 | SlogP: 3.18898 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116474 | Sterimol/B1: 2.64183 | Sterimol/B2: 4.55884 | Sterimol/B3: 4.79576 | |||
| Sterimol/B4: 4.80546 | Sterimol/L: 17.2572 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.819 | Positive charged surface: 379.154 | Negative charged surface: 189.665 | Volume: 348.375 | |||
| Hydrophobic surface: 385.148 | Hydrophilic surface: 183.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
Ions/Tautomers related molecules: no related molecules available.