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MMsINC code: MMs02315338

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₄+

SMILES:

ClCCN(CCCl)c1ccc(cc1)\C=N\c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C18H18Cl2N4/c19-9-11-24(12-10-20)15-7-5-14(6-8-15)13-21-18-22-16-3-1-2-4-17(16)23-18/h1-8,13H,9-12H2,(H,22,23)/p+1/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5777 kcal/mol

Physical Properties
Molecular Weight: 362.284 g/mol	logS: -5.76464	SlogP: 4.0166	Reactive groups: 1

Topological Properties
Globularity: 0.0168972	Sterimol/B1: 3.02872	Sterimol/B2: 3.31537	Sterimol/B3: 5.10298
Sterimol/B4: 5.93045	Sterimol/L: 19.1391

Surface and Volume Properties
Accessible surface: 641.913	Positive charged surface: 356.008	Negative charged surface: 285.905	Volume: 339.625
Hydrophobic surface: 389.913	Hydrophilic surface: 252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02315339
NCID-ZINC01681421