MMsINC Database Search


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MMsINC code: MMs00292029

Type: Ionized
Formula: C₁₂H₂₀ClN₂+

SMILES:

Clc1ccccc1C([NH+](CC)CC)CN

InChI:

InChI=1/C12H19ClN2/c1-3-15(4-2)12(9-14)10-7-5-6-8-11(10)13/h5-8,12H,3-4,9,14H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4159 kcal/mol

Physical Properties
Molecular Weight: 227.759 g/mol	logS: -2.31201	SlogP: 1.36	Reactive groups: 0

Topological Properties
Globularity: 0.40288	Sterimol/B1: 2.06928	Sterimol/B2: 3.81057	Sterimol/B3: 5.57779
Sterimol/B4: 6.92255	Sterimol/L: 11.0187

Surface and Volume Properties
Accessible surface: 450.236	Positive charged surface: 290.975	Negative charged surface: 159.26	Volume: 242.125
Hydrophobic surface: 345.943	Hydrophilic surface: 104.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00292027
ASINEX-ZINC03888182