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| SMILES: | O1CCCC1CN(CC(=O)Nc1noc(c1)C)C(=O)Nc1cc(ccc1)C#N |
| InChI: | InChI=1/C19H21N5O4/c1-13-8-17(23-28-13)22-18(25)12-24(11-16-6-3-7-27-16)19(26)21-15-5-2-4-14(9-15)10-20/h2,4-5,8-9,16H,3,6-7,11-12H2,1H3,(H,21,26)(H,22,23,25)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.7874 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.408 g/mol | logS: -3.63558 | SlogP: 2.5063 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131863 | Sterimol/B1: 2.63605 | Sterimol/B2: 5.57996 | Sterimol/B3: 6.36801 | |||
| Sterimol/B4: 7.66296 | Sterimol/L: 15.7226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.639 | Positive charged surface: 421.249 | Negative charged surface: 249.39 | Volume: 355.625 | |||
| Hydrophobic surface: 481.577 | Hydrophilic surface: 189.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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 | ||||
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Ions/Tautomers related molecules: no related molecules available.