 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2c(cc(cc2)C)C12N1C(C3C2C(=O)N(Cc2ccccc2)C3=O)CCC1 |
| InChI: | InChI=1/C24H23N3O3/c1-14-9-10-17-16(12-14)24(23(30)25-17)20-19(18-8-5-11-27(18)24)21(28)26(22(20)29)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18-20H,5,8,11,13H2,1H3,(H,25,30)/t18-,19+,20-,24-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=129.384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.466 g/mol | logS: -4.66599 | SlogP: 2.99972 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.132364 | Sterimol/B1: 3.51127 | Sterimol/B2: 3.92814 | Sterimol/B3: 4.48424 | |||
| Sterimol/B4: 6.07132 | Sterimol/L: 15.5916 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.007 | Positive charged surface: 374.484 | Negative charged surface: 202.523 | Volume: 369.5 | |||
| Hydrophobic surface: 472.167 | Hydrophilic surface: 104.84 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.