 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C(C=C3C(C2)(CCCC3C)C)C(C[NH+]2CCN(CC2)c2ccc(OC)cc2)C1=O |
| InChI: | InChI=1/C26H36N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h6-9,15,18,21-22,24H,4-5,10-14,16-17H2,1-3H3/p+1/t18-,21+,22+,24+,26+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=115.916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.593 g/mol | logS: -4.99779 | SlogP: 2.7143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0365207 | Sterimol/B1: 2.31256 | Sterimol/B2: 3.38693 | Sterimol/B3: 4.18265 | |||
| Sterimol/B4: 7.48103 | Sterimol/L: 22.7233 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 718.402 | Positive charged surface: 564.82 | Negative charged surface: 153.581 | Volume: 438.875 | |||
| Hydrophobic surface: 609.65 | Hydrophilic surface: 108.752 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
