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| SMILES: | O=C1NN=C(C)C1C1C=C(NN=C1NCc1ccccc1)c1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C23H22N6O/c1-14-21(23(30)29-26-14)17-11-20(18-13-24-19-10-6-5-9-16(18)19)27-28-22(17)25-12-15-7-3-2-4-8-15/h2-11,13,17,21,24,27H,12H2,1H3,(H,25,28)(H,29,30)/t17-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=110.183 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.47 g/mol | logS: -4.48085 | SlogP: 3.2198 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0861772 | Sterimol/B1: 2.31787 | Sterimol/B2: 3.68881 | Sterimol/B3: 5.17161 | |||
| Sterimol/B4: 8.83573 | Sterimol/L: 18.9674 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.416 | Positive charged surface: 385.782 | Negative charged surface: 266.912 | Volume: 379.25 | |||
| Hydrophobic surface: 471.842 | Hydrophilic surface: 185.574 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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