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MMsINC code: MMs03955552

Type: Ionized
Formula: C₂₂H₂₄Cl₂N₃+

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H23Cl2N3/c23-19-6-7-20(21(24)13-19)22-18(14-25-26-22)15-27-10-8-17(9-11-27)12-16-4-2-1-3-5-16/h1-7,13-14,17H,8-12,15H2,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.598 kcal/mol

Physical Properties
Molecular Weight: 401.361 g/mol	logS: -6.30327	SlogP: 4.68747	Reactive groups: 0

Topological Properties
Globularity: 0.146621	Sterimol/B1: 3.93893	Sterimol/B2: 4.50473	Sterimol/B3: 4.68709
Sterimol/B4: 7.38899	Sterimol/L: 15.0112

Surface and Volume Properties
Accessible surface: 665.619	Positive charged surface: 387.066	Negative charged surface: 278.553	Volume: 386.25
Hydrophobic surface: 595.244	Hydrophilic surface: 70.375

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:

MMs03955551
VITASM-ZINC04678740