MMsINC Database Search


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MMsINC code: MMs00000616

Type: Neutral
Formula: C₁₁H₁₄Cl₂N+

SMILES:

Clc1cc(Cl)ccc1C1[NH2+]CCCC1

InChI:

InChI=1/C11H13Cl2N/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11/h4-5,7,11,14H,1-3,6H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9123 kcal/mol

Physical Properties
Molecular Weight: 231.146 g/mol	logS: -3.32372	SlogP: 2.8773	Reactive groups: 0

Topological Properties
Globularity: 0.0867615	Sterimol/B1: 2.41353	Sterimol/B2: 2.49031	Sterimol/B3: 3.50997
Sterimol/B4: 5.92609	Sterimol/L: 13.4428

Surface and Volume Properties
Accessible surface: 417.853	Positive charged surface: 231.214	Negative charged surface: 186.639	Volume: 214.125
Hydrophobic surface: 388.33	Hydrophilic surface: 29.523

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00000617
ACDBLOCKS-ZINC02534020