 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | o1cccc1C(N1CCCCC1)CNC(=O)c1cc(O)nc2c1cccc2 |
| InChI: | InChI=1/C21H23N3O3/c25-20-13-16(15-7-2-3-8-17(15)23-20)21(26)22-14-18(19-9-6-12-27-19)24-10-4-1-5-11-24/h2-3,6-9,12-13,18H,1,4-5,10-11,14H2,(H,22,26)(H,23,25)/t18-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.1091 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.433 g/mol | logS: -4.24037 | SlogP: 3.5859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.094584 | Sterimol/B1: 3.18409 | Sterimol/B2: 3.40722 | Sterimol/B3: 5.00147 | |||
| Sterimol/B4: 7.18732 | Sterimol/L: 16.3026 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.879 | Positive charged surface: 395.696 | Negative charged surface: 225.354 | Volume: 350.875 | |||
| Hydrophobic surface: 510.753 | Hydrophilic surface: 115.126 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
|
Ions/Tautomers related molecules
