 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N |
| InChI: | InChI=1/C19H24N4O4/c20-17(25)15-7-4-10-23(15)19(27)14(11-12-5-2-1-3-6-12)22-18(26)13-8-9-16(24)21-13/h1-3,5-6,13-15H,4,7-11H2,(H2,20,25)(H,21,24)(H,22,26)/t13-,14-,15-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=101.351 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.425 g/mol | logS: -2.8951 | SlogP: -0.53123 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133795 | Sterimol/B1: 2.29658 | Sterimol/B2: 3.59426 | Sterimol/B3: 4.26832 | |||
| Sterimol/B4: 10.7722 | Sterimol/L: 14.1444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.632 | Positive charged surface: 402.744 | Negative charged surface: 222.889 | Volume: 348.375 | |||
| Hydrophobic surface: 412.83 | Hydrophilic surface: 212.802 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.