 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2C3C4C(=CC1)C[NH+]1C(C5(C3N(C=C2)c2cc(OC)c(OC)cc25)CC1)C4 |
| InChI: | InChI=1/C23H26N2O3/c1-26-18-10-15-16(11-19(18)27-2)25-6-3-17-21-14-9-20-23(15,22(21)25)5-7-24(20)12-13(14)4-8-28-17/h3-4,6,10-11,14,17,20-22H,5,7-9,12H2,1-2H3/p+1/t14-,17-,20-,21-,22-,23+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=109.041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.48 g/mol | logS: -3.13071 | SlogP: 1.2896 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122962 | Sterimol/B1: 1.98039 | Sterimol/B2: 3.29521 | Sterimol/B3: 4.73658 | |||
| Sterimol/B4: 8.80274 | Sterimol/L: 14.7928 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.969 | Positive charged surface: 493.972 | Negative charged surface: 92.9969 | Volume: 364.875 | |||
| Hydrophobic surface: 496.289 | Hydrophilic surface: 90.68 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
