MMsINC Database Search


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MMsINC code: MMs02361352

Type: Neutral
Formula: C₁₆H₁₉ClN+

SMILES:

Clc1ccc(cc1)CC(C([NH3+])C)c1ccccc1

InChI:

InChI=1/C16H18ClN/c1-12(18)16(14-5-3-2-4-6-14)11-13-7-9-15(17)10-8-13/h2-10,12,16H,11,18H2,1H3/p+1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0305 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -3.85231	SlogP: 3.29667	Reactive groups: 0

Topological Properties
Globularity: 0.20534	Sterimol/B1: 2.33165	Sterimol/B2: 2.70082	Sterimol/B3: 5.47639
Sterimol/B4: 5.81852	Sterimol/L: 15.5631

Surface and Volume Properties
Accessible surface: 498.922	Positive charged surface: 281.539	Negative charged surface: 217.383	Volume: 273.875
Hydrophobic surface: 436.296	Hydrophilic surface: 62.626

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02361353
NCID-ZINC01748038