 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OCC(NC(=O)C1C=C2C([NH+](C1)C)Cc1c3c2cccc3[nH]c1)CC |
| InChI: | InChI=1/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/p+1/t13-,14-,18-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=64.4685 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.447 g/mol | logS: -2.62545 | SlogP: 0.50757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0653134 | Sterimol/B1: 2.45651 | Sterimol/B2: 4.03688 | Sterimol/B3: 5.27328 | |||
| Sterimol/B4: 8.24461 | Sterimol/L: 15.916 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.239 | Positive charged surface: 429.699 | Negative charged surface: 160.41 | Volume: 343.25 | |||
| Hydrophobic surface: 414.869 | Hydrophilic surface: 180.37 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
