 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)C(CC)C)CNC(=O)NCCC |
| InChI: | InChI=1/C17H24N4O3/c1-4-8-18-17(24)19-10-15-20-13-9-12(16(22)23)6-7-14(13)21(15)11(3)5-2/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,22,23)(H2,18,19,24)/p-1/t11-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=-5.21744 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.396 g/mol | logS: -3.13278 | SlogP: 1.9419 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0995646 | Sterimol/B1: 2.59458 | Sterimol/B2: 4.22038 | Sterimol/B3: 5.18986 | |||
| Sterimol/B4: 5.46635 | Sterimol/L: 18.0851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.794 | Positive charged surface: 373.136 | Negative charged surface: 224.658 | Volume: 326.125 | |||
| Hydrophobic surface: 360.216 | Hydrophilic surface: 237.578 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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 | ||||
|
