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MMsINC code: MMs00840243

Type: Neutral
Formula: C₁₄H₁₇ClN+

SMILES:

Clc1ccc(cc1)C#CC[NH+]1CCCCC1

InChI:

InChI=1/C14H16ClN/c15-14-8-6-13(7-9-14)5-4-12-16-10-2-1-3-11-16/h6-9H,1-3,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0943 kcal/mol

Physical Properties
Molecular Weight: 234.75 g/mol	logS: -3.64862	SlogP: 1.76031	Reactive groups: 0

Topological Properties
Globularity: 0.0615422	Sterimol/B1: 2.70608	Sterimol/B2: 2.83559	Sterimol/B3: 4.07914
Sterimol/B4: 5.35763	Sterimol/L: 15.8753

Surface and Volume Properties
Accessible surface: 490.196	Positive charged surface: 305.212	Negative charged surface: 184.984	Volume: 244.25
Hydrophobic surface: 448.792	Hydrophilic surface: 41.404

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

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Ions/Tautomers related molecules

MMs00840244
CHEMDIV-ZINC00210524