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MMsINC code: MMs01644864

Type: Neutral
Formula: C₂₃H₁₈ClN₄+

SMILES:

Clc1ccccc1-c1n[nH]c(c1-c1[nH+]c2c(n1C)cccc2)-c1ccccc1

InChI:

InChI=1/C23H17ClN4/c1-28-19-14-8-7-13-18(19)25-23(28)20-21(15-9-3-2-4-10-15)26-27-22(20)16-11-5-6-12-17(16)24/h2-14H,1H3,(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9379 kcal/mol

Physical Properties
Molecular Weight: 385.878 g/mol	logS: -8.32055	SlogP: 5.7291	Reactive groups: 0

Topological Properties
Globularity: 0.18523	Sterimol/B1: 2.28429	Sterimol/B2: 5.90743	Sterimol/B3: 6.10609
Sterimol/B4: 6.56173	Sterimol/L: 15.5335

Surface and Volume Properties
Accessible surface: 624.346	Positive charged surface: 344.693	Negative charged surface: 279.653	Volume: 368
Hydrophobic surface: 540.752	Hydrophilic surface: 83.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01644865
ENAMINE-ZINC05901459