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| SMILES: | O=C1NC(=Nc2c1cccc2)CN(C(=O)Nc1cc(ccc1)C)C1CCCC1 |
| InChI: | InChI=1/C22H24N4O2/c1-15-7-6-8-16(13-15)23-22(28)26(17-9-2-3-10-17)14-20-24-19-12-5-4-11-18(19)21(27)25-20/h4-8,11-13,17H,2-3,9-10,14H2,1H3,(H,23,28)(H,24,25,27) |
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Potential Energy Epot(MMFF94)=83.3395 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.46 g/mol | logS: -5.35295 | SlogP: 4.24512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124687 | Sterimol/B1: 3.3761 | Sterimol/B2: 4.63495 | Sterimol/B3: 5.83649 | |||
| Sterimol/B4: 6.56112 | Sterimol/L: 16.0256 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.594 | Positive charged surface: 400.293 | Negative charged surface: 235.301 | Volume: 367.875 | |||
| Hydrophobic surface: 535.012 | Hydrophilic surface: 100.582 | |||||
| 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.