MMsINC Database Search


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MMsINC code: MMs02487030

Type: Neutral
Formula: C₁₃H₁₈Cl₂N+

SMILES:

ClCC1[NH+](CCCl)C(CC1)c1ccccc1

InChI:

InChI=1/C13H17Cl2N/c14-8-9-16-12(10-15)6-7-13(16)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.775 kcal/mol

Physical Properties
Molecular Weight: 259.2 g/mol	logS: -3.31488	SlogP: 2.3481	Reactive groups: 1

Topological Properties
Globularity: 0.222706	Sterimol/B1: 3.49751	Sterimol/B2: 4.01161	Sterimol/B3: 4.5752
Sterimol/B4: 6.78859	Sterimol/L: 12.1499

Surface and Volume Properties
Accessible surface: 470.017	Positive charged surface: 251.85	Negative charged surface: 218.167	Volume: 253
Hydrophobic surface: 332.099	Hydrophilic surface: 137.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs02487031
NCID-ZINC05706368