MMsINC Database Search


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MMsINC code: MMs00342297

Type: Ionized
Formula: C₁₃H₁₉Cl₂N₂O+

SMILES:

Clc1c(cccc1Cl)CNCC[NH+]1CCOCC1

InChI:

InChI=1/C13H18Cl2N2O/c14-12-3-1-2-11(13(12)15)10-16-4-5-17-6-8-18-9-7-17/h1-3,16H,4-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7356 kcal/mol

Physical Properties
Molecular Weight: 290.214 g/mol	logS: -2.75894	SlogP: 1.2645	Reactive groups: 0

Topological Properties
Globularity: 0.0528852	Sterimol/B1: 2.51666	Sterimol/B2: 2.63293	Sterimol/B3: 4.448
Sterimol/B4: 5.66847	Sterimol/L: 15.8917

Surface and Volume Properties
Accessible surface: 528.879	Positive charged surface: 341.93	Negative charged surface: 186.949	Volume: 272.5
Hydrophobic surface: 472.015	Hydrophilic surface: 56.864

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00342296
ASINEX-ZINC04488552