MMsINC Database Search


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MMsINC code: MMs00659805

Type: Neutral
Formula: C₂₂H₁₈Br₂N₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCc1cc(ccc1)CNC(=O)c1ccc(Br)cc1

InChI:

InChI=1/C22H18Br2N2O2/c23-19-8-4-17(5-9-19)21(27)25-13-15-2-1-3-16(12-15)14-26-22(28)18-6-10-20(24)11-7-18/h1-12H,13-14H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2754 kcal/mol

Physical Properties
Molecular Weight: 502.206 g/mol	logS: -7.39372	SlogP: 5.6044	Reactive groups: 0

Topological Properties
Globularity: 0.0745329	Sterimol/B1: 2.097	Sterimol/B2: 2.45783	Sterimol/B3: 5.15305
Sterimol/B4: 10.9154	Sterimol/L: 16.97

Surface and Volume Properties
Accessible surface: 732.921	Positive charged surface: 312.119	Negative charged surface: 420.801	Volume: 400.125
Hydrophobic surface: 640.373	Hydrophilic surface: 92.548

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.