 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccccc1)C1C(C(C(=O)Nc2ccccc2)C(N=C1C)=C)c1ccc(cc1)C(C) C |
| InChI: | InChI=1/C30H31N3O2/c1-19(2)22-15-17-23(18-16-22)28-26(29(34)32-24-11-7-5-8-12-24)20(3)31-21(4)27(28)30(35)33-25-13-9-6-10-14-25/h5-19,26-28H,3H2,1-2,4H3,(H,32,34)(H,33,35)/t26-,27+,28-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=235.705 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.597 g/mol | logS: -7.44875 | SlogP: 6.3916 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.338208 | Sterimol/B1: 2.097 | Sterimol/B2: 2.23135 | Sterimol/B3: 7.49358 | |||
| Sterimol/B4: 10.2468 | Sterimol/L: 14.2984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.997 | Positive charged surface: 416.936 | Negative charged surface: 257.061 | Volume: 456.625 | |||
| Hydrophobic surface: 572.422 | Hydrophilic surface: 101.575 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | ||||
|
