MMsINC Database Search


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MMsINC code: MMs00738854

Type: Ionized
Formula: C₁₆H₂₆Cl₂NO+

SMILES:

Clc1cc(Cl)ccc1OCCCCCC[NH+](CC)CC

InChI:

InChI=1/C16H25Cl2NO/c1-3-19(4-2)11-7-5-6-8-12-20-16-10-9-14(17)13-15(16)18/h9-10,13H,3-8,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3427 kcal/mol

Physical Properties
Molecular Weight: 319.296 g/mol	logS: -4.23884	SlogP: 3.8573	Reactive groups: 0

Topological Properties
Globularity: 0.0359065	Sterimol/B1: 2.32032	Sterimol/B2: 3.2155	Sterimol/B3: 4.05123
Sterimol/B4: 6.81649	Sterimol/L: 19.836

Surface and Volume Properties
Accessible surface: 634.172	Positive charged surface: 397.849	Negative charged surface: 236.323	Volume: 324.5
Hydrophobic surface: 573.531	Hydrophilic surface: 60.641

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

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Parent related molecule:

MMs00738853
CHEMBRIDGE-ZINC02900513