 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2ccc(cc2C)C)ccc1 |
| InChI: | InChI=1/C22H25N3O3/c1-14-9-10-19(15(2)12-14)24-21(27)20-8-5-11-25(20)22(28)23-18-7-4-6-17(13-18)16(3)26/h4,6-7,9-10,12-13,20H,5,8,11H2,1-3H3,(H,23,28)(H,24,27)/t20-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=119.567 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.46 g/mol | logS: -4.81767 | SlogP: 4.14104 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129032 | Sterimol/B1: 2.76371 | Sterimol/B2: 2.87867 | Sterimol/B3: 5.77921 | |||
| Sterimol/B4: 10.8911 | Sterimol/L: 15.1143 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.629 | Positive charged surface: 436.517 | Negative charged surface: 253.112 | Volume: 373.375 | |||
| Hydrophobic surface: 604.687 | Hydrophilic surface: 84.942 | |||||
| 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.