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| SMILES: | S=C(Nc1ccccc1C)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C |
| InChI: | InChI=1/C21H24N4S/c1-14-9-10-18-19(12-14)23-20(22-18)16-7-5-11-25(13-16)21(26)24-17-8-4-3-6-15(17)2/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3,(H,22,23)(H,24,26)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.1916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.517 g/mol | logS: -5.918 | SlogP: 4.75614 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0455545 | Sterimol/B1: 3.66624 | Sterimol/B2: 4.54372 | Sterimol/B3: 4.79901 | |||
| Sterimol/B4: 5.22725 | Sterimol/L: 19.463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.36 | Positive charged surface: 382.139 | Negative charged surface: 264.221 | Volume: 362.25 | |||
| Hydrophobic surface: 538.83 | Hydrophilic surface: 107.53 | |||||
| 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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