 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | [NH2+]1C(CC(=CC1CC(C)=C)C([NH3+])(CC(C)=C)CC(C)=C)CC(C)=C |
| InChI: | InChI=1/C22H36N2/c1-15(2)9-20-11-19(12-21(24-20)10-16(3)4)22(23,13-17(5)6)14-18(7)8/h11,20-21,24H,1,3,5,7,9-10,12-14,23H2,2,4,6,8H3/p+2/t20-,21-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=71.0924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.56 g/mol | logS: -3.63423 | SlogP: 3.4626 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.224086 | Sterimol/B1: 2.797 | Sterimol/B2: 2.90762 | Sterimol/B3: 6.4191 | |||
| Sterimol/B4: 6.8889 | Sterimol/L: 14.9464 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.707 | Positive charged surface: 435.332 | Negative charged surface: 204.375 | Volume: 396.5 | |||
| Hydrophobic surface: 490.573 | Hydrophilic surface: 149.134 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
