MMsINC Database Search


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MMsINC code: MMs02300382

Type: Neutral
Formula: C₁₆H₁₉ClN+

SMILES:

Clc1ccccc1C([NH+](C)C)c1ccccc1C

InChI:

InChI=1/C16H18ClN/c1-12-8-4-5-9-13(12)16(18(2)3)14-10-6-7-11-15(14)17/h4-11,16H,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9699 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -4.20805	SlogP: 2.97782	Reactive groups: 0

Topological Properties
Globularity: 0.367038	Sterimol/B1: 2.95845	Sterimol/B2: 4.26305	Sterimol/B3: 5.09761
Sterimol/B4: 6.30315	Sterimol/L: 11.9279

Surface and Volume Properties
Accessible surface: 476.861	Positive charged surface: 296.35	Negative charged surface: 180.511	Volume: 275.5
Hydrophobic surface: 432.792	Hydrophilic surface: 44.069

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

MMs02300383
NCID-ZINC01664075