 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1ccc(cc1)CN(C(C(=O)NC1CCCCC1)c1ccccc1)C(=O)Cn1nnc2c1ccc c2 |
| InChI: | InChI=1/C30H33N5O3/c1-38-25-18-16-22(17-19-25)20-34(28(36)21-35-27-15-9-8-14-26(27)32-33-35)29(23-10-4-2-5-11-23)30(37)31-24-12-6-3-7-13-24/h2,4-5,8-11,14-19,24,29H,3,6-7,12-13,20-21H2,1H3,(H,31,37)/t29-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=140.428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.626 g/mol | logS: -6.34714 | SlogP: 5.2872 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155959 | Sterimol/B1: 3.79326 | Sterimol/B2: 4.37639 | Sterimol/B3: 5.92473 | |||
| Sterimol/B4: 10.4981 | Sterimol/L: 18.515 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.021 | Positive charged surface: 519.712 | Negative charged surface: 281.309 | Volume: 499 | |||
| Hydrophobic surface: 695.069 | Hydrophilic surface: 105.952 | |||||
| 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.