 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(Nc1cc2c(nccc2)cc1)C(NC(=O)C([NH3+])CCc1ccccc1)CCC[NH3+] |
| InChI: | InChI=1/C24H29N5O2/c25-14-4-9-22(29-23(30)20(26)12-10-17-6-2-1-3-7-17)24(31)28-19-11-13-21-18(16-19)8-5-15-27-21/h1-3,5-8,11,13,15-16,20,22H,4,9-10,12,14,25-26H2,(H,28,31)(H,29,30)/p+2/t20-,22-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=91.5789 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.545 g/mol | logS: -4.1167 | SlogP: 0.92347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0834398 | Sterimol/B1: 2.56847 | Sterimol/B2: 3.52252 | Sterimol/B3: 3.98377 | |||
| Sterimol/B4: 14.251 | Sterimol/L: 16.4753 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 784.07 | Positive charged surface: 546.765 | Negative charged surface: 231.815 | Volume: 430.25 | |||
| Hydrophobic surface: 561.947 | Hydrophilic surface: 222.123 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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 | ||||
|
