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MMsINC code: MMs02376010

Type: Neutral
Formula: C₁₆H₁₉Cl₄N₄+

SMILES:

Clc1cc2nc(nc(NCCC3[NH+](CCC3)C)c2cc1)C(Cl)(Cl)Cl

InChI:

InChI=1/C16H18Cl4N4/c1-24-8-2-3-11(24)6-7-21-14-12-5-4-10(17)9-13(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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7335 kcal/mol

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

Topological Properties
Globularity: 0.0399537	Sterimol/B1: 2.94894	Sterimol/B2: 3.98177	Sterimol/B3: 4.5813
Sterimol/B4: 7.01003	Sterimol/L: 17.0959

Surface and Volume Properties
Accessible surface: 629.633	Positive charged surface: 315.807	Negative charged surface: 308.62	Volume: 347.75
Hydrophobic surface: 388.25	Hydrophilic surface: 241.383

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

MMs02376011
NCID-ZINC01870202