MMsINC Database Search


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MMsINC code: MMs02295675

Type: Neutral
Formula: C₂₀H₂₈NS+

SMILES:

s1c2c(cc1C1([NH+]3CCCCCC3)CCCCC1)cccc2

InChI:

InChI=1/C20H27NS/c1-2-9-15-21(14-8-1)20(12-6-3-7-13-20)19-16-17-10-4-5-11-18(17)22-19/h4-5,10-11,16H,1-3,6-9,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.688 kcal/mol

Physical Properties
Molecular Weight: 314.517 g/mol	logS: -5.31235	SlogP: 4.8311	Reactive groups: 0

Topological Properties
Globularity: 0.188251	Sterimol/B1: 3.42352	Sterimol/B2: 4.44165	Sterimol/B3: 4.46862
Sterimol/B4: 6.16398	Sterimol/L: 14.4697

Surface and Volume Properties
Accessible surface: 550.15	Positive charged surface: 390.858	Negative charged surface: 153.58	Volume: 332.25
Hydrophobic surface: 542.79	Hydrophilic surface: 7.36

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

MMs02295676
NCID-ZINC01657604