 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC2=C(C34NCCCC3C(C=C(C4)C)C2)C=C1 |
| InChI: | InChI=1/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=60.2007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 256.349 g/mol | logS: -2.0486 | SlogP: 2.0348 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.558138 | Sterimol/B1: 3.00309 | Sterimol/B2: 3.8213 | Sterimol/B3: 5.0718 | |||
| Sterimol/B4: 6.86259 | Sterimol/L: 11.0513 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.745 | Positive charged surface: 321.244 | Negative charged surface: 122.501 | Volume: 251.875 | |||
| Hydrophobic surface: 343.978 | Hydrophilic surface: 99.767 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules
