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| SMILES: | O=C1NC(=NC(CCCNC(=O)C)=C1NC(=O)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C22H22N4O3/c1-15(27)23-14-8-13-18-19(25-21(28)17-11-6-3-7-12-17)22(29)26-20(24-18)16-9-4-2-5-10-16/h2-7,9-12H,8,13-14H2,1H3,(H,23,27)(H,25,28)(H,24,26,29) |
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Potential Energy Epot(MMFF94)=93.6479 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.443 g/mol | logS: -5.00294 | SlogP: 2.1209 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0474646 | Sterimol/B1: 2.38971 | Sterimol/B2: 2.50415 | Sterimol/B3: 4.17963 | |||
| Sterimol/B4: 12.7446 | Sterimol/L: 18.0884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.783 | Positive charged surface: 398.434 | Negative charged surface: 287.35 | Volume: 374.125 | |||
| Hydrophobic surface: 534.603 | Hydrophilic surface: 151.18 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.