MMsINC Database Search


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MMsINC code: MMs00648401

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₂O₄

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(=O)Nc2ccccc2OC)cc(Cl)c1

InChI:

InChI=1/C22H18Cl2N2O4/c1-29-20-5-3-2-4-19(20)26-22(28)14-6-8-18(9-7-14)30-13-21(27)25-17-11-15(23)10-16(24)12-17/h2-12H,13H2,1H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.368 kcal/mol

Physical Properties
Molecular Weight: 445.302 g/mol	logS: -6.92064	SlogP: 5.2718	Reactive groups: 0

Topological Properties
Globularity: 0.013436	Sterimol/B1: 2.32594	Sterimol/B2: 3.22548	Sterimol/B3: 4.46323
Sterimol/B4: 8.16174	Sterimol/L: 22.6788

Surface and Volume Properties
Accessible surface: 728.827	Positive charged surface: 373.183	Negative charged surface: 355.643	Volume: 388.625
Hydrophobic surface: 636.3	Hydrophilic surface: 92.527

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.