MMsINC Database Search


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MMsINC code: MMs01108750

Type: Neutral
Formula: C₂₁H₁₆BrIN₂O₂

SMILES:

Ic1ccc(Br)cc1C(=O)Nc1cc(C)c(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C21H16BrIN2O2/c1-13-11-16(24-21(27)17-12-15(22)7-9-18(17)23)8-10-19(13)25-20(26)14-5-3-2-4-6-14/h2-12H,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.096 kcal/mol

Physical Properties
Molecular Weight: 535.179 g/mol	logS: -7.56724	SlogP: 5.86672	Reactive groups: 0

Topological Properties
Globularity: 0.012048	Sterimol/B1: 2.1513	Sterimol/B2: 2.50463	Sterimol/B3: 3.89809
Sterimol/B4: 8.68024	Sterimol/L: 20.503

Surface and Volume Properties
Accessible surface: 680.447	Positive charged surface: 280.295	Negative charged surface: 400.153	Volume: 381.875
Hydrophobic surface: 625.698	Hydrophilic surface: 54.749

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.