MMsINC Database Search


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MMsINC code: MMs02343716

Type: Neutral
Formula: C₁₆H₁₇Cl₃N+

SMILES:

Clc1ccc(cc1)C[NH+](Cc1ccc(Cl)cc1)CCCl

InChI:

InChI=1/C16H16Cl3N/c17-9-10-20(11-13-1-5-15(18)6-2-13)12-14-3-7-16(19)8-4-14/h1-8H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9121 kcal/mol

Physical Properties
Molecular Weight: 329.678 g/mol	logS: -5.2337	SlogP: 4.3501	Reactive groups: 1

Topological Properties
Globularity: 0.210862	Sterimol/B1: 2.92073	Sterimol/B2: 4.82352	Sterimol/B3: 4.89409
Sterimol/B4: 6.96734	Sterimol/L: 14.1706

Surface and Volume Properties
Accessible surface: 558.006	Positive charged surface: 238.287	Negative charged surface: 319.718	Volume: 306.875
Hydrophobic surface: 474.132	Hydrophilic surface: 83.874

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

MMs02343717
NCID-ZINC01718333