 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | o1cccc1C(=O)NCC(=O)N(C(C(=O)NC1CCCC1)c1cccnc1)c1cc(ccc1OC)C |
| InChI: | InChI=1/C27H30N4O5/c1-18-11-12-22(35-2)21(15-18)31(24(32)17-29-26(33)23-10-6-14-36-23)25(19-7-5-13-28-16-19)27(34)30-20-8-3-4-9-20/h5-7,10-16,20,25H,3-4,8-9,17H2,1-2H3,(H,29,33)(H,30,34)/t25-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=155.337 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.56 g/mol | logS: -5.33557 | SlogP: 3.65022 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.201534 | Sterimol/B1: 2.15873 | Sterimol/B2: 3.11193 | Sterimol/B3: 8.52217 | |||
| Sterimol/B4: 10.0812 | Sterimol/L: 19.7864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.152 | Positive charged surface: 524.041 | Negative charged surface: 255.11 | Volume: 468 | |||
| Hydrophobic surface: 664.293 | Hydrophilic surface: 114.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules: no related molecules available.