 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1ccccc1C)C1C(C(C(=O)Nc2ccccc2C)C(N=C1C)=C)c1ccccc1C |
| InChI: | InChI=1/C30H31N3O2/c1-18-12-6-9-15-23(18)28-26(29(34)32-24-16-10-7-13-19(24)2)21(4)31-22(5)27(28)30(35)33-25-17-11-8-14-20(25)3/h6-17,26-28H,4H2,1-3,5H3,(H,32,34)(H,33,35)/t26-,27-,28-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=363.701 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.597 g/mol | logS: -6.73925 | SlogP: 6.19346 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.235493 | Sterimol/B1: 3.92633 | Sterimol/B2: 5.50388 | Sterimol/B3: 6.57259 | |||
| Sterimol/B4: 7.43948 | Sterimol/L: 18.1389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.588 | Positive charged surface: 422.982 | Negative charged surface: 309.606 | Volume: 461.875 | |||
| Hydrophobic surface: 676.665 | Hydrophilic surface: 55.923 | |||||
| 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 | ||||
|
