MMsINC Database Search


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MMsINC code: MMs00729575

Type: Neutral
Formula: C₂₂H₁₉Cl₂NO₂

SMILES:

Clc1ccc(cc1)C(NC(=O)Cc1ccc(OC)cc1)c1ccc(Cl)cc1

InChI:

InChI=1/C22H19Cl2NO2/c1-27-20-12-2-15(3-13-20)14-21(26)25-22(16-4-8-18(23)9-5-16)17-6-10-19(24)11-7-17/h2-13,22H,14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9095 kcal/mol

Physical Properties
Molecular Weight: 400.305 g/mol	logS: -6.64724	SlogP: 5.54577	Reactive groups: 0

Topological Properties
Globularity: 0.101748	Sterimol/B1: 2.93735	Sterimol/B2: 4.85651	Sterimol/B3: 5.10726
Sterimol/B4: 8.14412	Sterimol/L: 18.6459

Surface and Volume Properties
Accessible surface: 680.262	Positive charged surface: 344.521	Negative charged surface: 335.741	Volume: 369.625
Hydrophobic surface: 641.351	Hydrophilic surface: 38.911

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