 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(C(C)C)C(=O)NC(C(CC)C)C(=O)[O-])c1n(c2c(cc(cc2)C)c1)C |
| InChI: | InChI=1/C22H31N3O4/c1-7-14(5)19(22(28)29)24-21(27)18(12(2)3)23-20(26)17-11-15-10-13(4)8-9-16(15)25(17)6/h8-12,14,18-19H,7H2,1-6H3,(H,23,26)(H,24,27)(H,28,29)/p-1/t14-,18-,19+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=57.8642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.499 g/mol | logS: -4.74734 | SlogP: 1.88112 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0818542 | Sterimol/B1: 2.44278 | Sterimol/B2: 2.85112 | Sterimol/B3: 6.97962 | |||
| Sterimol/B4: 7.37969 | Sterimol/L: 18.3627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.981 | Positive charged surface: 424.875 | Negative charged surface: 266.628 | Volume: 403.875 | |||
| Hydrophobic surface: 497.313 | Hydrophilic surface: 199.668 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| 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 | ||||
|
