MMsINC Database Search


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MMsINC code: MMs00438873

Type: Neutral
Formula: C₂₄H₂₇N₂S+

SMILES:

S\1c2c(N(CCCCC)/C/1=C/c1[n+](c3c(cc1)cccc3)CC)cccc2

InChI:

InChI=1/C24H27N2S/c1-3-5-10-17-26-22-13-8-9-14-23(22)27-24(26)18-20-16-15-19-11-6-7-12-21(19)25(20)4-2/h6-9,11-16,18H,3-5,10,17H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.957 kcal/mol

Physical Properties
Molecular Weight: 375.56 g/mol	logS: -6.77976	SlogP: 6.5145	Reactive groups: 0

Topological Properties
Globularity: 0.0931874	Sterimol/B1: 2.22841	Sterimol/B2: 3.5619	Sterimol/B3: 4.00332
Sterimol/B4: 11.3194	Sterimol/L: 16.2174

Surface and Volume Properties
Accessible surface: 653.863	Positive charged surface: 406.985	Negative charged surface: 241.689	Volume: 390.75
Hydrophobic surface: 561.199	Hydrophilic surface: 92.664

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.