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MMsINC code: MMs01807643

Type: Neutral
Formula: C₁₈H₂₂N₃S+

SMILES:

S=C1N(C[NH+](CN1c1ccccc1)CCC)c1ccccc1

InChI:

InChI=1/C18H21N3S/c1-2-13-19-14-20(16-9-5-3-6-10-16)18(22)21(15-19)17-11-7-4-8-12-17/h3-12H,2,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4241 kcal/mol

Physical Properties
Molecular Weight: 312.461 g/mol	logS: -4.69291	SlogP: 2.508	Reactive groups: 0

Topological Properties
Globularity: 0.118377	Sterimol/B1: 2.01121	Sterimol/B2: 2.33582	Sterimol/B3: 4.74714
Sterimol/B4: 10.4494	Sterimol/L: 14.7206

Surface and Volume Properties
Accessible surface: 578.62	Positive charged surface: 342.892	Negative charged surface: 235.728	Volume: 322.875
Hydrophobic surface: 490.196	Hydrophilic surface: 88.424

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

MMs01807644
IBS-ZINC02223003