MMsINC Database Search


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MMsINC code: MMs02838670

Type: Neutral
Formula: C₁₇H₂₁N₂S+

SMILES:

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

InChI:

InChI=1/C17H21N2S/c1-19(2,3)13-12-18-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)18/h4-11H,12-13H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.594 kcal/mol

Physical Properties
Molecular Weight: 285.435 g/mol	logS: -3.50771	SlogP: 3.9955	Reactive groups: 0

Topological Properties
Globularity: 0.0897872	Sterimol/B1: 2.36154	Sterimol/B2: 4.07011	Sterimol/B3: 4.98694
Sterimol/B4: 7.37287	Sterimol/L: 12.3331

Surface and Volume Properties
Accessible surface: 502.319	Positive charged surface: 340.997	Negative charged surface: 161.322	Volume: 291.25
Hydrophobic surface: 406.822	Hydrophilic surface: 95.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.