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| SMILES: | S=C(Nc1ccccc1CC)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C |
| InChI: | InChI=1/C23H28N4S/c1-4-17-8-5-6-10-19(17)26-23(28)27-11-7-9-18(14-27)22-24-20-12-15(2)16(3)13-21(20)25-22/h5-6,8,10,12-13,18H,4,7,9,11,14H2,1-3H3,(H,24,25)(H,26,28)/p+1/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.96 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.579 g/mol | logS: -6.88275 | SlogP: 4.73761 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0404883 | Sterimol/B1: 2.38285 | Sterimol/B2: 3.03604 | Sterimol/B3: 4.83352 | |||
| Sterimol/B4: 7.25804 | Sterimol/L: 20.1398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.309 | Positive charged surface: 459.868 | Negative charged surface: 239.441 | Volume: 405.25 | |||
| Hydrophobic surface: 566.787 | Hydrophilic surface: 132.522 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 2 | |||
| 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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