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MMsINC code: MMs00957077

Type: Neutral
Formula: C₂₂H₁₈ClN₄+

SMILES:

ClC=1C=Cc2[nH+]c(-c3c4c([nH]c3)cccc4)c(n2C=1)Nc1ccccc1C

InChI:

InChI=1/C22H17ClN4/c1-14-6-2-4-8-18(14)25-22-21(26-20-11-10-15(23)13-27(20)22)17-12-24-19-9-5-3-7-16(17)19/h2-13,24-25H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.001 kcal/mol

Physical Properties
Molecular Weight: 373.867 g/mol	logS: -6.19929	SlogP: 5.67542	Reactive groups: 0

Topological Properties
Globularity: 0.0952575	Sterimol/B1: 2.17135	Sterimol/B2: 2.19366	Sterimol/B3: 5.77469
Sterimol/B4: 9.58164	Sterimol/L: 16.241

Surface and Volume Properties
Accessible surface: 621.951	Positive charged surface: 335.528	Negative charged surface: 281.42	Volume: 359.375
Hydrophobic surface: 536.671	Hydrophilic surface: 85.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00957078
CHEMDIV-ZINC04793934