MMsINC Database Search


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MMsINC code: MMs03551984

Type: Neutral
Formula: C₂₂H₁₉Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1C[n+]1c2c([nH]c1COc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H18Cl2N2O/c1-15-6-10-18(11-7-15)27-14-22-25-20-4-2-3-5-21(20)26(22)13-16-8-9-17(23)12-19(16)24/h2-12H,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.14 kcal/mol

Physical Properties
Molecular Weight: 398.313 g/mol	logS: -7.0347	SlogP: 6.23072	Reactive groups: 0

Topological Properties
Globularity: 0.0566927	Sterimol/B1: 3.53362	Sterimol/B2: 4.42183	Sterimol/B3: 5.6588
Sterimol/B4: 7.44542	Sterimol/L: 16.7228

Surface and Volume Properties
Accessible surface: 638.419	Positive charged surface: 325.43	Negative charged surface: 312.989	Volume: 365.625
Hydrophobic surface: 577.458	Hydrophilic surface: 60.961

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.