MMsINC Database Search


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MMsINC code: MMs03196810

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1

InChI:

InChI=1/C22H19ClN2O3/c1-15-13-17(23)7-12-20(15)28-14-21(26)24-18-8-10-19(11-9-18)25-22(27)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.888 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.29644	SlogP: 4.91822	Reactive groups: 0

Topological Properties
Globularity: 0.016972	Sterimol/B1: 2.13065	Sterimol/B2: 2.31814	Sterimol/B3: 4.01913
Sterimol/B4: 7.37548	Sterimol/L: 23.8411

Surface and Volume Properties
Accessible surface: 683.048	Positive charged surface: 361.33	Negative charged surface: 321.718	Volume: 366.75
Hydrophobic surface: 599.686	Hydrophilic surface: 83.362

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.