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MMsINC code: MMs01766752

Type: Tautomer
Formula: C₂₂H₂₄Cl₂N₄+2

SMILES:

Clc1cc(ccc1Cl)-c1[nH+]c2n(c1)-c1c(N2CC[NH+]2CCCCC2)cccc1

InChI:

InChI=1/C22H22Cl2N4/c23-17-9-8-16(14-18(17)24)19-15-28-21-7-3-2-6-20(21)27(22(28)25-19)13-12-26-10-4-1-5-11-26/h2-3,6-9,14-15H,1,4-5,10-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.697 kcal/mol

Physical Properties
Molecular Weight: 415.368 g/mol	logS: -6.8815	SlogP: 3.7855	Reactive groups: 0

Topological Properties
Globularity: 0.0357298	Sterimol/B1: 2.51482	Sterimol/B2: 2.99064	Sterimol/B3: 3.9094
Sterimol/B4: 11.7027	Sterimol/L: 18.4106

Surface and Volume Properties
Accessible surface: 692.405	Positive charged surface: 430.027	Negative charged surface: 262.378	Volume: 391.75
Hydrophobic surface: 609.419	Hydrophilic surface: 82.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

MMs01766751
IBS-ZINC01304930