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| SMILES: | O=C1N=C(Nc2c1cccc2)CN(C(=O)Nc1ccccc1C)C1CCCC1 |
| InChI: | InChI=1/C22H24N4O2/c1-15-8-2-6-12-18(15)24-22(28)26(16-9-3-4-10-16)14-20-23-19-13-7-5-11-17(19)21(27)25-20/h2,5-8,11-13,16H,3-4,9-10,14H2,1H3,(H,24,28)(H,23,25,27) |
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Potential Energy Epot(MMFF94)=106.892 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.46 g/mol | logS: -5.0395 | SlogP: 4.43592 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.192721 | Sterimol/B1: 2.21917 | Sterimol/B2: 4.38452 | Sterimol/B3: 6.403 | |||
| Sterimol/B4: 8.32222 | Sterimol/L: 14.6933 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.927 | Positive charged surface: 385.216 | Negative charged surface: 243.711 | Volume: 364.75 | |||
| Hydrophobic surface: 548.868 | Hydrophilic surface: 80.059 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.