 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(Cc1[nH+]c[nH]c1)C(=O)NC(Cc1ccccc1)C(=O)[O-])C1[NH2+]C CC1 |
| InChI: | InChI=1/C20H25N5O4/c26-18(15-7-4-8-22-15)24-16(10-14-11-21-12-23-14)19(27)25-17(20(28)29)9-13-5-2-1-3-6-13/h1-3,5-6,11-12,15-17,22H,4,7-10H2,(H,21,23)(H,24,26)(H,25,27)(H,28,29)/p+1/t15-,16-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=43.8785 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.459 g/mol | logS: -2.87839 | SlogP: -2.94076 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153546 | Sterimol/B1: 2.41649 | Sterimol/B2: 3.37777 | Sterimol/B3: 5.49627 | |||
| Sterimol/B4: 10.7144 | Sterimol/L: 14.8564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.043 | Positive charged surface: 486.305 | Negative charged surface: 180.738 | Volume: 376.875 | |||
| Hydrophobic surface: 435.191 | Hydrophilic surface: 231.852 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 3 | |||
| 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 | ||||
|
