MMsINC Database Search


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MMsINC code: MMs02890250

Type: Neutral
Formula: C₂₀H₁₆BrNO₂

SMILES:

Brc1ccc(NC(=O)c2cccc(Cc3ccccc3)c2O)cc1

InChI:

InChI=1/C20H16BrNO2/c21-16-9-11-17(12-10-16)22-20(24)18-8-4-7-15(19(18)23)13-14-5-2-1-3-6-14/h1-12,23H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3727 kcal/mol

Physical Properties
Molecular Weight: 382.257 g/mol	logS: -5.88624	SlogP: 4.99777	Reactive groups: 0

Topological Properties
Globularity: 0.0871058	Sterimol/B1: 2.22819	Sterimol/B2: 3.03091	Sterimol/B3: 5.2872
Sterimol/B4: 7.50263	Sterimol/L: 17.7575

Surface and Volume Properties
Accessible surface: 604.039	Positive charged surface: 296.418	Negative charged surface: 307.621	Volume: 329.5
Hydrophobic surface: 545.11	Hydrophilic surface: 58.929

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: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.