MMsINC Database Search


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MMsINC code: MMs02825850

Type: Neutral
Formula: C₂₀H₂₅N₂OS+

SMILES:

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

InChI:

InChI=1/C20H25N2OS/c1-4-22(3,5-2)15-14-20(23)21-16-10-6-8-12-18(16)24-19-13-9-7-11-17(19)21/h6-13H,4-5,14-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.966 kcal/mol

Physical Properties
Molecular Weight: 341.499 g/mol	logS: -4.21274	SlogP: 4.6924	Reactive groups: 0

Topological Properties
Globularity: 0.0972725	Sterimol/B1: 2.55082	Sterimol/B2: 5.04302	Sterimol/B3: 5.29108
Sterimol/B4: 6.94093	Sterimol/L: 15.3116

Surface and Volume Properties
Accessible surface: 564.756	Positive charged surface: 350.177	Negative charged surface: 214.579	Volume: 338.125
Hydrophobic surface: 440.202	Hydrophilic surface: 124.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.