MMsINC Database Search


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MMsINC code: MMs00106861

Type: Tautomer
Formula: C₁₄H₂₄Cl₂N₂+2

SMILES:

Clc1c(cccc1Cl)C[NH+](CC[NH+](CC)CC)C

InChI:

InChI=1/C14H22Cl2N2/c1-4-18(5-2)10-9-17(3)11-12-7-6-8-13(15)14(12)16/h6-8H,4-5,9-11H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7957 kcal/mol

Physical Properties
Molecular Weight: 291.266 g/mol	logS: -3.22844	SlogP: 1.1992	Reactive groups: 0

Topological Properties
Globularity: 0.0610701	Sterimol/B1: 2.40564	Sterimol/B2: 3.39425	Sterimol/B3: 3.55703
Sterimol/B4: 7.19652	Sterimol/L: 15.8742

Surface and Volume Properties
Accessible surface: 541.368	Positive charged surface: 347.388	Negative charged surface: 193.981	Volume: 296.75
Hydrophobic surface: 451.921	Hydrophilic surface: 89.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00106860
ASINEX-ZINC00279564