MMsINC Database Search


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MMsINC code: MMs02862511

Type: Neutral
Formula: C₁₉H₂₅N₂OS+

SMILES:

S1c2c(N(c3c1cccc3)CC([N+](CCO)(C)C)C)cccc2

InChI:

InChI=1/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.972 kcal/mol

Physical Properties
Molecular Weight: 329.488 g/mol	logS: -3.63238	SlogP: 3.7465	Reactive groups: 0

Topological Properties
Globularity: 0.135102	Sterimol/B1: 2.37497	Sterimol/B2: 4.52245	Sterimol/B3: 4.78924
Sterimol/B4: 7.54661	Sterimol/L: 13.4968

Surface and Volume Properties
Accessible surface: 540.587	Positive charged surface: 360.318	Negative charged surface: 180.269	Volume: 328.625
Hydrophobic surface: 416.131	Hydrophilic surface: 124.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.