Type: Neutral
Formula: C20H20N2S
SMILES: |
S(C)c1cc(Nc2c3CCCCc3nc3c2cccc3)ccc1 |
InChI: |
InChI=1/C20H20N2S/c1-23-15-8-6-7-14(13-15)21-20-16-9-2-4-11-18(16)22-19-12-5-3-10-17(19)20/h2,4,6-9,11,13H,3,5,10,12H2,1H3,(H,21,22) |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 320.46 g/mol | logS: -5.70395 | SlogP: 5.57904 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.105785 | Sterimol/B1: 3.93272 | Sterimol/B2: 3.95953 | Sterimol/B3: 5.05872 |
Sterimol/B4: 7.21674 | Sterimol/L: 15.2774 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 570.55 | Positive charged surface: 346.957 | Negative charged surface: 220.905 | Volume: 320.75 |
Hydrophobic surface: 497.41 | Hydrophilic surface: 73.14 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 0 | | | |
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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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Ions/Tautomers related molecules: no related molecules available. | | | |