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| SMILES: | S=C(Nc1cccc(C)c1C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C |
| InChI: | InChI=1/C23H28N4S/c1-14-7-5-9-19(17(14)4)26-23(28)27-10-6-8-18(13-27)22-24-20-11-15(2)16(3)12-21(20)25-22/h5,7,9,11-12,18H,6,8,10,13H2,1-4H3,(H,24,25)(H,26,28)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=131.959 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.571 g/mol | logS: -6.86584 | SlogP: 5.37298 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543215 | Sterimol/B1: 2.7463 | Sterimol/B2: 4.83827 | Sterimol/B3: 5.34826 | |||
| Sterimol/B4: 5.77182 | Sterimol/L: 20.4831 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.478 | Positive charged surface: 423.061 | Negative charged surface: 259.416 | Volume: 393 | |||
| Hydrophobic surface: 592.782 | Hydrophilic surface: 89.696 | |||||
| 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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