MMsINC Database Search


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MMsINC code: MMs00833610

Type: Ionized
Formula: C₁₈H₁₉Cl₂N₂O+

SMILES:

Clc1ccccc1C[NH+]1CCN(CC1)C(=O)c1cc(Cl)ccc1

InChI:

InChI=1/C18H18Cl2N2O/c19-16-6-3-5-14(12-16)18(23)22-10-8-21(9-11-22)13-15-4-1-2-7-17(15)20/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4621 kcal/mol

Physical Properties
Molecular Weight: 350.269 g/mol	logS: -4.68384	SlogP: 2.8007	Reactive groups: 0

Topological Properties
Globularity: 0.0724636	Sterimol/B1: 2.8568	Sterimol/B2: 3.67259	Sterimol/B3: 3.79016
Sterimol/B4: 5.94441	Sterimol/L: 17.445

Surface and Volume Properties
Accessible surface: 589.707	Positive charged surface: 314.382	Negative charged surface: 275.325	Volume: 327.75
Hydrophobic surface: 543.002	Hydrophilic surface: 46.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00833609
CHEMDIV-ZINC00115796