 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(OC)C([NH3+])C2)c(O)c cc6)c1c3cccc1 |
| InChI: | InChI=1/C27H24N4O4/c1-27-25(34-2)15(28)10-18(35-27)30-16-8-4-3-6-12(16)20-21-14(11-29-26(21)33)19-13-7-5-9-17(32)22(13)31(27)24(19)23(20)30/h3-9,15,18,25,32H,10-11,28H2,1-2H3,(H,29,33)/p+1/t15-,18-,25-,27+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=104.979 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 469.521 g/mol | logS: -6.06824 | SlogP: 3.7555 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121384 | Sterimol/B1: 2.19838 | Sterimol/B2: 4.71017 | Sterimol/B3: 6.41203 | |||
| Sterimol/B4: 7.28153 | Sterimol/L: 14.7705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.786 | Positive charged surface: 423.239 | Negative charged surface: 189.842 | Volume: 423 | |||
| Hydrophobic surface: 481.411 | Hydrophilic surface: 151.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
|
