MMsINC Database Search


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MMsINC code: MMs02196844

Type: Neutral
Formula: C₂₂H₁₃Cl₂FN₂O₃

SMILES:

Clc1cc(N(C(=O)c2ccc(F)cc2)CN2C(=O)c3c(cccc3)C2=O)cc(Cl)c1

InChI:

InChI=1/C22H13Cl2FN2O3/c23-14-9-15(24)11-17(10-14)26(20(28)13-5-7-16(25)8-6-13)12-27-21(29)18-3-1-2-4-19(18)22(27)30/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.664 kcal/mol

Physical Properties
Molecular Weight: 443.261 g/mol	logS: -7.06213	SlogP: 5.033	Reactive groups: 0

Topological Properties
Globularity: 0.108793	Sterimol/B1: 2.30979	Sterimol/B2: 4.54732	Sterimol/B3: 4.60366
Sterimol/B4: 10.2921	Sterimol/L: 15.3956

Surface and Volume Properties
Accessible surface: 621.983	Positive charged surface: 252.965	Negative charged surface: 369.019	Volume: 368.625
Hydrophobic surface: 544.274	Hydrophilic surface: 77.709

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

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Ions/Tautomers related molecules: no related molecules available.