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| SMILES: | s1c2CCCCc2c2c1nc(nc2NCCNC(=O)c1ccccc1F)CC |
| InChI: | InChI=1/C21H23FN4OS/c1-2-17-25-19(18-14-8-4-6-10-16(14)28-21(18)26-17)23-11-12-24-20(27)13-7-3-5-9-15(13)22/h3,5,7,9H,2,4,6,8,10-12H2,1H3,(H,24,27)(H,23,25,26) |
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Potential Energy Epot(MMFF94)=67.6007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.506 g/mol | logS: -6.17871 | SlogP: 4.11341 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0204252 | Sterimol/B1: 2.12397 | Sterimol/B2: 2.5375 | Sterimol/B3: 3.74073 | |||
| Sterimol/B4: 10.8848 | Sterimol/L: 18.7322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.141 | Positive charged surface: 441.066 | Negative charged surface: 239.822 | Volume: 371.875 | |||
| Hydrophobic surface: 580.544 | Hydrophilic surface: 106.597 | |||||
| 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.