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MMsINC code: MMs01834400

Type: Neutral
Formula: C₂₃H₁₆Cl₂N₃+

SMILES:

Clc1c(cccc1Cl)-c1[nH+]c([nH]c1-c1ccccc1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H15Cl2N3/c24-18-11-6-10-16(20(18)25)22-21(14-7-2-1-3-8-14)27-23(28-22)17-13-26-19-12-5-4-9-15(17)19/h1-13,26H,(H,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1756 kcal/mol

Physical Properties
Molecular Weight: 405.308 g/mol	logS: -9.19921	SlogP: 6.6179	Reactive groups: 0

Topological Properties
Globularity: 0.0700478	Sterimol/B1: 2.88358	Sterimol/B2: 2.96118	Sterimol/B3: 4.7104
Sterimol/B4: 10.0357	Sterimol/L: 15.8527

Surface and Volume Properties
Accessible surface: 635.628	Positive charged surface: 304.692	Negative charged surface: 325.253	Volume: 370.75
Hydrophobic surface: 550.784	Hydrophilic surface: 84.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules

MMs01834401
IBS-ZINC02330860