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MMsINC code: MMs00939851

Type: Neutral
Formula: C₂₂H₂₂ClN₆+

SMILES:

Clc1ccc(-n2ncc3c2ncnc3N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C22H21ClN6/c23-18-6-8-19(9-7-18)29-22-20(14-26-29)21(24-16-25-22)28-12-10-27(11-13-28)15-17-4-2-1-3-5-17/h1-9,14,16H,10-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.9 kcal/mol

Physical Properties
Molecular Weight: 405.913 g/mol	logS: -5.81603	SlogP: 2.6404	Reactive groups: 0

Topological Properties
Globularity: 0.0299485	Sterimol/B1: 2.58567	Sterimol/B2: 3.10122	Sterimol/B3: 4.53999
Sterimol/B4: 7.30041	Sterimol/L: 21.3191

Surface and Volume Properties
Accessible surface: 674.64	Positive charged surface: 425.337	Negative charged surface: 244.973	Volume: 387.625
Hydrophobic surface: 584.919	Hydrophilic surface: 89.721

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00939852
CHEMDIV-ZINC04659356