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MMsINC code: MMs02365299

Type: Ionized
Formula: C₂₀H₂₃Cl₂N₄O+

SMILES:

ClCC[NH+](Cc1cc(Nc2ncnc3c2cccc3)ccc1OC)CCCl

InChI:

InChI=1/C20H22Cl2N4O/c1-27-19-7-6-16(12-15(19)13-26(10-8-21)11-9-22)25-20-17-4-2-3-5-18(17)23-14-24-20/h2-7,12,14H,8-11,13H2,1H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.433 kcal/mol

Physical Properties
Molecular Weight: 406.337 g/mol	logS: -5.494	SlogP: 3.5109	Reactive groups: 1

Topological Properties
Globularity: 0.0561128	Sterimol/B1: 2.23659	Sterimol/B2: 4.09865	Sterimol/B3: 4.28221
Sterimol/B4: 10.421	Sterimol/L: 16.6294

Surface and Volume Properties
Accessible surface: 670.044	Positive charged surface: 401.526	Negative charged surface: 263.808	Volume: 384.375
Hydrophobic surface: 443.166	Hydrophilic surface: 226.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs02365298
NCID-ZINC01757183