 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | n1c2c(CCCC2)c(NC(CCCN(CC)CC)C)c2c1cccc2 |
| InChI: | InChI=1/C22H33N3/c1-4-25(5-2)16-10-11-17(3)23-22-18-12-6-8-14-20(18)24-21-15-9-7-13-19(21)22/h6,8,12,14,17H,4-5,7,9-11,13,15-16H2,1-3H3,(H,23,24)/t17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=128.664 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.527 g/mol | logS: -4.14175 | SlogP: 5.03594 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104214 | Sterimol/B1: 3.24893 | Sterimol/B2: 4.83683 | Sterimol/B3: 5.71814 | |||
| Sterimol/B4: 6.38286 | Sterimol/L: 15.9003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.19 | Positive charged surface: 462.934 | Negative charged surface: 164.659 | Volume: 371.375 | |||
| Hydrophobic surface: 546.613 | Hydrophilic surface: 84.577 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
|
