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| SMILES: | S=C(Nc1ccccc1C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C |
| InChI: | InChI=1/C22H26N4S/c1-14-7-4-5-9-18(14)25-22(27)26-10-6-8-17(13-26)21-23-19-11-15(2)16(3)12-20(19)24-21/h4-5,7,9,11-12,17H,6,8,10,13H2,1-3H3,(H,23,24)(H,25,27)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=121.864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.544 g/mol | logS: -6.39192 | SlogP: 5.06456 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0597046 | Sterimol/B1: 2.92307 | Sterimol/B2: 4.31772 | Sterimol/B3: 5.24604 | |||
| Sterimol/B4: 6.00044 | Sterimol/L: 19.4811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.11 | Positive charged surface: 408.699 | Negative charged surface: 248.411 | Volume: 375.125 | |||
| Hydrophobic surface: 570.796 | 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: 1 | Oprea's lead like rule: 1 | ||||
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