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MMsINC code: MMs00054543

Type: Neutral
Formula: C₁₈H₁₅BrN₂O₂

SMILES:

Brc1cc2c([nH]cc2C(=O)C(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C18H15BrN2O2/c19-13-6-7-16-14(10-13)15(11-21-16)17(22)18(23)20-9-8-12-4-2-1-3-5-12/h1-7,10-11,21H,8-9H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5758 kcal/mol

Physical Properties
Molecular Weight: 371.234 g/mol	logS: -5.07202	SlogP: 3.47197	Reactive groups: 0

Topological Properties
Globularity: 0.030039	Sterimol/B1: 3.61683	Sterimol/B2: 3.62394	Sterimol/B3: 3.76195
Sterimol/B4: 5.90698	Sterimol/L: 19.1236

Surface and Volume Properties
Accessible surface: 595.501	Positive charged surface: 282.133	Negative charged surface: 307.398	Volume: 315.625
Hydrophobic surface: 472.935	Hydrophilic surface: 122.566

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.