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MMsINC code: MMs03955347

Type: Ionized
Formula: C₂₂H₂₅Cl₂N₄+

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH+]1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C22H24Cl2N4/c1-15-4-3-5-21(16(15)2)28-10-8-27(9-11-28)14-17-13-25-26-22(17)19-7-6-18(23)12-20(19)24/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.994 kcal/mol

Physical Properties
Molecular Weight: 416.376 g/mol	logS: -6.03672	SlogP: 4.17184	Reactive groups: 0

Topological Properties
Globularity: 0.092077	Sterimol/B1: 3.73566	Sterimol/B2: 4.31453	Sterimol/B3: 4.53446
Sterimol/B4: 8.0424	Sterimol/L: 15.6214

Surface and Volume Properties
Accessible surface: 672.278	Positive charged surface: 397.496	Negative charged surface: 274.782	Volume: 400
Hydrophobic surface: 592.676	Hydrophilic surface: 79.602

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

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Parent related molecule:

MMs03955346
VITASM-ZINC04677015