MMsINC Database Search


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MMsINC code: MMs02125698

Type: Neutral
Formula: C₁₉H₂₆NS+

SMILES:

s1c2c(cc1C1([NH+]3CCCCC3)CCCCC1)cccc2

InChI:

InChI=1/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8792 kcal/mol

Physical Properties
Molecular Weight: 300.49 g/mol	logS: -5.11058	SlogP: 4.441	Reactive groups: 0

Topological Properties
Globularity: 0.22462	Sterimol/B1: 3.19038	Sterimol/B2: 4.7438	Sterimol/B3: 5.35404
Sterimol/B4: 5.56231	Sterimol/L: 13.6216

Surface and Volume Properties
Accessible surface: 531.81	Positive charged surface: 374.496	Negative charged surface: 152.625	Volume: 318.125
Hydrophobic surface: 524.271	Hydrophilic surface: 7.539

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02125699
LOPAC-ZINC02530684