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MMsINC code: MMs03824863

Type: Ionized
Formula: C₂₁H₂₅Cl₂N₄+

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH+](Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C21H24Cl2N4/c1-26(2)10-11-27(14-16-6-4-3-5-7-16)15-17-13-24-25-21(17)19-9-8-18(22)12-20(19)23/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4187 kcal/mol

Physical Properties
Molecular Weight: 404.365 g/mol	logS: -5.19753	SlogP: 4.063	Reactive groups: 0

Topological Properties
Globularity: 0.483111	Sterimol/B1: 3.67357	Sterimol/B2: 4.13301	Sterimol/B3: 7.26895
Sterimol/B4: 7.41542	Sterimol/L: 12.7427

Surface and Volume Properties
Accessible surface: 619.147	Positive charged surface: 384.45	Negative charged surface: 234.697	Volume: 394.5
Hydrophobic surface: 548.317	Hydrophilic surface: 70.83

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03824862
PUBCHEM-ZINC06621458