MMsINC Database Search


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MMsINC code: MMs00189749

Type: Neutral
Formula: C₂₂H₁₆BrClN₂O₂

SMILES:

Brc1cc2c(NC(=O)CN(C(=O)c3ccc(Cl)cc3)C2c2ccccc2)cc1

InChI:

InChI=1/C22H16BrClN2O2/c23-16-8-11-19-18(12-16)21(14-4-2-1-3-5-14)26(13-20(27)25-19)22(28)15-6-9-17(24)10-7-15/h1-12,21H,13H2,(H,25,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.519 kcal/mol

Physical Properties
Molecular Weight: 455.739 g/mol	logS: -7.13643	SlogP: 5.3819	Reactive groups: 0

Topological Properties
Globularity: 0.426375	Sterimol/B1: 2.18689	Sterimol/B2: 3.49007	Sterimol/B3: 7.22599
Sterimol/B4: 9.23009	Sterimol/L: 13.8428

Surface and Volume Properties
Accessible surface: 607.672	Positive charged surface: 236.995	Negative charged surface: 370.677	Volume: 367.875
Hydrophobic surface: 509.083	Hydrophilic surface: 98.589

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.