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| SMILES: | S=C(Nc1cc(C)c(cc1)C)N1CC(CCC1)c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C21H24N4S/c1-14-9-10-17(12-15(14)2)22-21(26)25-11-5-6-16(13-25)20-23-18-7-3-4-8-19(18)24-20/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,22,26)(H,23,24)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=110.165 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.517 g/mol | logS: -6.23145 | SlogP: 4.75614 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0521987 | Sterimol/B1: 2.55828 | Sterimol/B2: 3.77078 | Sterimol/B3: 4.24985 | |||
| Sterimol/B4: 7.42704 | Sterimol/L: 19.4565 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 639.829 | Positive charged surface: 394.161 | Negative charged surface: 245.668 | Volume: 360.875 | |||
| Hydrophobic surface: 544.879 | Hydrophilic surface: 94.95 | |||||
| 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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