MMsINC Database Search


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MMsINC code: MMs01750681

Type: Neutral
Formula: C₂₂H₁₈ClN₂+

SMILES:

Clc1ccccc1Cn1c[nH+]c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17ClN2/c23-20-14-8-7-13-19(20)15-25-16-24-21(17-9-3-1-4-10-17)22(25)18-11-5-2-6-12-18/h1-14,16H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9446 kcal/mol

Physical Properties
Molecular Weight: 345.853 g/mol	logS: -7.15127	SlogP: 5.6043	Reactive groups: 0

Topological Properties
Globularity: 0.218921	Sterimol/B1: 3.18202	Sterimol/B2: 5.09992	Sterimol/B3: 5.30827
Sterimol/B4: 6.42997	Sterimol/L: 14.2231

Surface and Volume Properties
Accessible surface: 580.311	Positive charged surface: 347.723	Negative charged surface: 232.588	Volume: 346.5
Hydrophobic surface: 529.484	Hydrophilic surface: 50.827

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

MMs01750682
IBS-ZINC00540279