 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1cc2c(cc1)cccc2)C(N(C(=O)C([NH3+])Cc1ccccc1)C)CCC[NH3+ ] |
| InChI: | InChI=1/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/p+2/t22-,23-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=100.411 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.557 g/mol | logS: -5.09828 | SlogP: 1.48057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0985803 | Sterimol/B1: 2.39904 | Sterimol/B2: 5.41128 | Sterimol/B3: 7.3818 | |||
| Sterimol/B4: 8.37059 | Sterimol/L: 17.8369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.822 | Positive charged surface: 518.435 | Negative charged surface: 233.236 | Volume: 439.75 | |||
| Hydrophobic surface: 578.033 | Hydrophilic surface: 183.789 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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 | ||||
|
