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MMsINC code: MMs02442203

Type: Neutral
Formula: C₁₆H₁₉Cl₄N₄+

SMILES:

Clc1cc2c(nc(nc2NCCC2[NH+](CCC2)C)C(Cl)(Cl)Cl)cc1

InChI:

InChI=1/C16H18Cl4N4/c1-24-8-2-3-11(24)6-7-21-14-12-9-10(17)4-5-13(12)22-15(23-14)16(18,19)20/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22,23)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9086 kcal/mol

Physical Properties
Molecular Weight: 409.168 g/mol	logS: -5.81722	SlogP: 3.9005	Reactive groups: 0

Topological Properties
Globularity: 0.0415465	Sterimol/B1: 3.30843	Sterimol/B2: 3.71879	Sterimol/B3: 4.46941
Sterimol/B4: 8.45984	Sterimol/L: 15.7116

Surface and Volume Properties
Accessible surface: 637.167	Positive charged surface: 322.447	Negative charged surface: 309.475	Volume: 348.5
Hydrophobic surface: 390.442	Hydrophilic surface: 246.725

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

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

MMs02442204
NCID-ZINC05106032