MMsINC Database Search


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MMsINC code: MMs03469160

Type: Ionized
Formula: C₁₁H₁₆Cl₂N+

SMILES:

Clc1cc(ccc1Cl)C[NH2+]CCCC

InChI:

InChI=1/C11H15Cl2N/c1-2-3-6-14-8-9-4-5-10(12)11(13)7-9/h4-5,7,14H,2-3,6,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1836 kcal/mol

Physical Properties
Molecular Weight: 233.162 g/mol	logS: -3.61377	SlogP: 3.1233	Reactive groups: 0

Topological Properties
Globularity: 0.0757922	Sterimol/B1: 2.67467	Sterimol/B2: 3.81968	Sterimol/B3: 4.29951
Sterimol/B4: 4.68009	Sterimol/L: 15.8745

Surface and Volume Properties
Accessible surface: 472.056	Positive charged surface: 272.217	Negative charged surface: 199.839	Volume: 225
Hydrophobic surface: 420.026	Hydrophilic surface: 52.03

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:

MMs03469159
PUBCHEM-ZINC05973574