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MMsINC code: MMs01910112

Type: Neutral
Formula: C₁₃H₁₆Cl₂N+

SMILES:

ClC(Cl)=CC([NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C13H15Cl2N/c14-13(15)10-12(16-8-4-5-9-16)11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6449 kcal/mol

Physical Properties
Molecular Weight: 257.184 g/mol	logS: -3.94221	SlogP: 2.9298	Reactive groups: 0

Topological Properties
Globularity: 0.216738	Sterimol/B1: 3.31281	Sterimol/B2: 3.59359	Sterimol/B3: 4.09641
Sterimol/B4: 7.81527	Sterimol/L: 12.296

Surface and Volume Properties
Accessible surface: 472.404	Positive charged surface: 255.21	Negative charged surface: 217.194	Volume: 246.75
Hydrophobic surface: 448.346	Hydrophilic surface: 24.058

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

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

MMs01910113
IBS-ZINC04981279