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| SMILES: | S=C(Nc1cccc(C)c1C)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C |
| InChI: | InChI=1/C22H26N4S/c1-14-9-10-19-20(12-14)24-21(23-19)17-7-5-11-26(13-17)22(27)25-18-8-4-6-15(2)16(18)3/h4,6,8-10,12,17H,5,7,11,13H2,1-3H3,(H,23,24)(H,25,27)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.7227 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: 0.0403358 | Sterimol/B1: 3.65794 | Sterimol/B2: 4.45317 | Sterimol/B3: 4.89541 | |||
| Sterimol/B4: 5.23797 | Sterimol/L: 20.4917 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.938 | Positive charged surface: 401.059 | Negative charged surface: 268.88 | Volume: 377.875 | |||
| Hydrophobic surface: 562.409 | Hydrophilic surface: 107.529 | |||||
| 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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