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MMsINC code: MMs02318814

Type: Neutral
Formula: C₁₁H₁₄Cl₂N+

SMILES:

ClC1Cc2c(cccc2)C1[NH2+]CCCl

InChI:

InChI=1/C11H13Cl2N/c12-5-6-14-11-9-4-2-1-3-8(9)7-10(11)13/h1-4,10-11,14H,5-7H2/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4954 kcal/mol

Physical Properties
Molecular Weight: 231.146 g/mol	logS: -2.81542	SlogP: 2.20877	Reactive groups: 1

Topological Properties
Globularity: 0.162391	Sterimol/B1: 2.85128	Sterimol/B2: 3.17629	Sterimol/B3: 4.55637
Sterimol/B4: 6.34694	Sterimol/L: 12.0457

Surface and Volume Properties
Accessible surface: 434.617	Positive charged surface: 224.664	Negative charged surface: 209.954	Volume: 216.875
Hydrophobic surface: 275.724	Hydrophilic surface: 158.893

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

MMs02318815
NCID-ZINC01685670