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MMsINC code: MMs01839300

Type: Neutral
Formula: C₁₆H₁₉ClN+

SMILES:

Clc1ccc(cc1)C(Cc1ccccc1)CC[NH3+]

InChI:

InChI=1/C16H18ClN/c17-16-8-6-14(7-9-16)15(10-11-18)12-13-4-2-1-3-5-13/h1-9,15H,10-12,18H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7992 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -4.04032	SlogP: 3.29827	Reactive groups: 0

Topological Properties
Globularity: 0.169169	Sterimol/B1: 2.92015	Sterimol/B2: 3.43879	Sterimol/B3: 3.76882
Sterimol/B4: 9.41648	Sterimol/L: 12.8878

Surface and Volume Properties
Accessible surface: 509.955	Positive charged surface: 314.597	Negative charged surface: 195.357	Volume: 273.25
Hydrophobic surface: 429.33	Hydrophilic surface: 80.625

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs01839301
IBS-ZINC02347484