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MMsINC code: MMs03955516

Type: Ionized
Formula: C₂₀H₂₁Cl₂N₄+

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H20Cl2N4/c21-16-6-7-18(19(22)12-16)20-15(13-23-24-20)14-25-8-10-26(11-9-25)17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8552 kcal/mol

Physical Properties
Molecular Weight: 388.322 g/mol	logS: -5.40233	SlogP: 3.555	Reactive groups: 0

Topological Properties
Globularity: 0.121883	Sterimol/B1: 3.63482	Sterimol/B2: 4.63042	Sterimol/B3: 5.98023
Sterimol/B4: 6.64209	Sterimol/L: 15.5798

Surface and Volume Properties
Accessible surface: 621.807	Positive charged surface: 357.689	Negative charged surface: 264.119	Volume: 363.875
Hydrophobic surface: 539.981	Hydrophilic surface: 81.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03955515
VITASM-ZINC04678211