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MMsINC code: MMs01819754

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₄+

SMILES:

Clc1cc(Cl)ccc1-c1nc(N2CC[NH+](CC2)C)c2c(n1)cccc2

InChI:

InChI=1/C19H18Cl2N4/c1-24-8-10-25(11-9-24)19-15-4-2-3-5-17(15)22-18(23-19)14-7-6-13(20)12-16(14)21/h2-7,12H,8-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9378 kcal/mol

Physical Properties
Molecular Weight: 374.295 g/mol	logS: -6.54967	SlogP: 2.9383	Reactive groups: 0

Topological Properties
Globularity: 0.0681251	Sterimol/B1: 3.16064	Sterimol/B2: 3.76944	Sterimol/B3: 3.82684
Sterimol/B4: 8.8694	Sterimol/L: 16.7441

Surface and Volume Properties
Accessible surface: 604.154	Positive charged surface: 359.789	Negative charged surface: 235.744	Volume: 346.25
Hydrophobic surface: 524.963	Hydrophilic surface: 79.191

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

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

MMs01819755
IBS-ZINC02269786