MMsINC Database Search


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MMsINC code: MMs03352425

Type: Ionized
Formula: C₁₂H₁₅ClN+

SMILES:

Clc1ccc(cc1)C=1CC[NH+](CC=1)C

InChI:

InChI=1/C12H14ClN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.262 kcal/mol

Physical Properties
Molecular Weight: 208.712 g/mol	logS: -2.5124	SlogP: 1.6418	Reactive groups: 0

Topological Properties
Globularity: 0.0640124	Sterimol/B1: 2.80772	Sterimol/B2: 3.35558	Sterimol/B3: 3.46074
Sterimol/B4: 3.51665	Sterimol/L: 14.3521

Surface and Volume Properties
Accessible surface: 424.681	Positive charged surface: 280.7	Negative charged surface: 143.981	Volume: 214.75
Hydrophobic surface: 368.329	Hydrophilic surface: 56.352

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

MMs03352424
PUBCHEM-ZINC05699244