MMsINC Database Search


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MMsINC code: MMs03946889

Type: Neutral
Formula: C₂₂H₂₀ClN₂O+

SMILES:

Clc1ccc(OCc2[n+](c3c([nH]2)cccc3)Cc2ccccc2C)cc1

InChI:

InChI=1/C22H19ClN2O/c1-16-6-2-3-7-17(16)14-25-21-9-5-4-8-20(21)24-22(25)15-26-19-12-10-18(23)11-13-19/h2-13H,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1567 kcal/mol

Physical Properties
Molecular Weight: 363.868 g/mol	logS: -6.30041	SlogP: 5.57732	Reactive groups: 0

Topological Properties
Globularity: 0.132793	Sterimol/B1: 2.19071	Sterimol/B2: 2.77611	Sterimol/B3: 6.41847
Sterimol/B4: 9.82556	Sterimol/L: 16.641

Surface and Volume Properties
Accessible surface: 633.715	Positive charged surface: 339.588	Negative charged surface: 294.127	Volume: 352.75
Hydrophobic surface: 584.135	Hydrophilic surface: 49.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.