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MMsINC code: MMs02307521

Type: Neutral
Formula: C₁₆H₁₇ClN+

SMILES:

ClCC[NH+](C)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C16H16ClN/c1-18(11-10-17)16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2962 kcal/mol

Physical Properties
Molecular Weight: 258.772 g/mol	logS: -4.546	SlogP: 2.6054	Reactive groups: 1

Topological Properties
Globularity: 0.120482	Sterimol/B1: 2.03161	Sterimol/B2: 4.88185	Sterimol/B3: 5.26116
Sterimol/B4: 6.40922	Sterimol/L: 13.3288

Surface and Volume Properties
Accessible surface: 482.129	Positive charged surface: 270.411	Negative charged surface: 206.253	Volume: 263.625
Hydrophobic surface: 386.781	Hydrophilic surface: 95.348

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

MMs02307522
NCID-ZINC01671508