 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)NCc1cccnc1 |
| InChI: | InChI=1/C19H22N4O2/c1-3-12(2)17-19(25)23-16-9-14(6-7-15(16)22-17)18(24)21-11-13-5-4-8-20-10-13/h4-10,12,17,22H,3,11H2,1-2H3,(H,21,24)(H,23,25)/t12-,17-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=104.471 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.411 g/mol | logS: -3.43413 | SlogP: 3.0567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0717498 | Sterimol/B1: 2.26413 | Sterimol/B2: 2.83727 | Sterimol/B3: 5.14553 | |||
| Sterimol/B4: 6.12066 | Sterimol/L: 18.0801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.882 | Positive charged surface: 405.13 | Negative charged surface: 186.753 | Volume: 328.375 | |||
| Hydrophobic surface: 414.1 | Hydrophilic surface: 177.782 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.