MMsINC Database Search


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MMsINC code: MMs03285462

Type: Neutral
Formula: C₂₄H₁₉ClN+

SMILES:

Clc1ccccc1C[n+]1ccc(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H19ClN/c25-23-14-8-7-13-22(23)18-26-16-15-21(19-9-3-1-4-10-19)17-24(26)20-11-5-2-6-12-20/h1-17H,18H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.717 kcal/mol

Physical Properties
Molecular Weight: 356.876 g/mol	logS: -7.32011	SlogP: 6.2762	Reactive groups: 0

Topological Properties
Globularity: 0.082684	Sterimol/B1: 3.60277	Sterimol/B2: 4.44978	Sterimol/B3: 4.64403
Sterimol/B4: 8.47259	Sterimol/L: 15.0453

Surface and Volume Properties
Accessible surface: 607.3	Positive charged surface: 292.577	Negative charged surface: 300.292	Volume: 355.5
Hydrophobic surface: 594.129	Hydrophilic surface: 13.171

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.