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| SMILES: | S=C(Nc1ccccc1C)N1CC(CCC1)c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C20H22N4S/c1-14-7-2-3-9-16(14)23-20(25)24-12-6-8-15(13-24)19-21-17-10-4-5-11-18(17)22-19/h2-5,7,9-11,15H,6,8,12-13H2,1H3,(H,21,22)(H,23,25)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.632 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.49 g/mol | logS: -5.44408 | SlogP: 4.44772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0639945 | Sterimol/B1: 2.94974 | Sterimol/B2: 3.84489 | Sterimol/B3: 4.9266 | |||
| Sterimol/B4: 6.15265 | Sterimol/L: 18.5344 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.4 | Positive charged surface: 368.51 | Negative charged surface: 241.89 | Volume: 342.125 | |||
| Hydrophobic surface: 524.086 | Hydrophilic surface: 86.314 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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