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| SMILES: | s1c2c(CCCC2)c(C(=O)Nc2ccccc2OC)c1NCc1cccnc1 |
| InChI: | InChI=1/C22H23N3O2S/c1-27-18-10-4-3-9-17(18)25-21(26)20-16-8-2-5-11-19(16)28-22(20)24-14-15-7-6-12-23-13-15/h3-4,6-7,9-10,12-13,24H,2,5,8,11,14H2,1H3,(H,25,26) |
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Potential Energy Epot(MMFF94)=98.6364 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.511 g/mol | logS: -4.76529 | SlogP: 5.16124 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141984 | Sterimol/B1: 2.33355 | Sterimol/B2: 2.92286 | Sterimol/B3: 6.28778 | |||
| Sterimol/B4: 11.0685 | Sterimol/L: 15.8246 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.089 | Positive charged surface: 486.425 | Negative charged surface: 201.663 | Volume: 375.25 | |||
| Hydrophobic surface: 628.925 | Hydrophilic surface: 59.164 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.