 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)CC(C)C)C1N(CCC1)C(=O)NCCC |
| InChI: | InChI=1/C20H28N4O3/c1-4-9-21-20(27)23-10-5-6-17(23)18-22-15-11-14(19(25)26)7-8-16(15)24(18)12-13(2)3/h7-8,11,13,17H,4-6,9-10,12H2,1-3H3,(H,21,27)(H,25,26)/p-1/t17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=13.4038 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.461 g/mol | logS: -3.45373 | SlogP: 2.6742 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.247647 | Sterimol/B1: 2.33145 | Sterimol/B2: 5.98946 | Sterimol/B3: 7.2218 | |||
| Sterimol/B4: 7.71565 | Sterimol/L: 15.7713 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.242 | Positive charged surface: 439.844 | Negative charged surface: 218.399 | Volume: 371.875 | |||
| Hydrophobic surface: 464.107 | Hydrophilic surface: 194.135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
