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| SMILES: | S=C(Nc1cc(ccc1)C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C |
| InChI: | InChI=1/C22H26N4S/c1-14-6-4-8-18(10-14)23-22(27)26-9-5-7-17(13-26)21-24-19-11-15(2)16(3)12-20(19)25-21/h4,6,8,10-12,17H,5,7,9,13H2,1-3H3,(H,23,27)(H,24,25)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.726 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.544 g/mol | logS: -6.70537 | SlogP: 5.06456 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0595777 | Sterimol/B1: 2.24769 | Sterimol/B2: 2.97282 | Sterimol/B3: 5.10779 | |||
| Sterimol/B4: 8.57967 | Sterimol/L: 19.3141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.924 | Positive charged surface: 420.913 | Negative charged surface: 250.012 | Volume: 376.375 | |||
| Hydrophobic surface: 578.04 | Hydrophilic surface: 92.884 | |||||
| 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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