 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)c1ccc(cc1)C(N(Cc1ccccc1)C(=O)Cn1nnc2c1cccc2)C(=O)NC1C CCCC1)C |
| InChI: | InChI=1/C31H33N5O4/c1-40-31(39)24-18-16-23(17-19-24)29(30(38)32-25-12-6-3-7-13-25)35(20-22-10-4-2-5-11-22)28(37)21-36-27-15-9-8-14-26(27)33-34-36/h2,4-5,8-11,14-19,25,29H,3,6-7,12-13,20-21H2,1H3,(H,32,38)/t29-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=196.691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 539.636 g/mol | logS: -6.67849 | SlogP: 5.0652 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0696323 | Sterimol/B1: 2.32949 | Sterimol/B2: 2.80637 | Sterimol/B3: 4.8257 | |||
| Sterimol/B4: 13.6178 | Sterimol/L: 18.9172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 823.602 | Positive charged surface: 513.822 | Negative charged surface: 309.78 | Volume: 516.25 | |||
| Hydrophobic surface: 682.088 | Hydrophilic surface: 141.514 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.