 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CCNC(=O)C(NC(=O)c1ccc(cc1)C)C12CC3CC(C1)CC(C2)C3)C |
| InChI: | InChI=1/C23H32N2O3/c1-15-3-5-19(6-4-15)21(26)25-20(22(27)24-7-8-28-2)23-12-16-9-17(13-23)11-18(10-16)14-23/h3-6,16-18,20H,7-14H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,18-,20-,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=99.3345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.52 g/mol | logS: -6.03786 | SlogP: 3.07242 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118748 | Sterimol/B1: 3.52011 | Sterimol/B2: 4.20886 | Sterimol/B3: 4.41113 | |||
| Sterimol/B4: 8.11669 | Sterimol/L: 17.4347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.629 | Positive charged surface: 499.325 | Negative charged surface: 164.304 | Volume: 387.5 | |||
| Hydrophobic surface: 603.06 | Hydrophilic surface: 60.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.