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MMsINC code: MMs01969937

Type: Neutral
Formula: C₁₇H₂₂ClN₆+

SMILES:

Clc1ccccc1Cn1ncc2c1ncnc2NCCC[NH+](C)C

InChI:

InChI=1/C17H21ClN6/c1-23(2)9-5-8-19-16-14-10-22-24(17(14)21-12-20-16)11-13-6-3-4-7-15(13)18/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4224 kcal/mol

Physical Properties
Molecular Weight: 345.858 g/mol	logS: -3.91415	SlogP: 1.7409	Reactive groups: 0

Topological Properties
Globularity: 0.0649094	Sterimol/B1: 4.04108	Sterimol/B2: 4.4213	Sterimol/B3: 4.49698
Sterimol/B4: 5.47281	Sterimol/L: 18.4683

Surface and Volume Properties
Accessible surface: 624.007	Positive charged surface: 471.662	Negative charged surface: 146.854	Volume: 336.75
Hydrophobic surface: 479.472	Hydrophilic surface: 144.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01969938
IBS-ZINC06759637