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MMsINC code: MMs00507338

Type: Neutral
Formula: C₂₀H₁₇BrN₂O₂

SMILES:

Brc1ccccc1OCc1ccc(cc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C20H17BrN2O2/c1-14-5-4-8-19(22-14)23-20(24)16-11-9-15(10-12-16)13-25-18-7-3-2-6-17(18)21/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5833 kcal/mol

Physical Properties
Molecular Weight: 397.272 g/mol	logS: -5.63005	SlogP: 5.25022	Reactive groups: 0

Topological Properties
Globularity: 0.0330369	Sterimol/B1: 2.20758	Sterimol/B2: 3.51199	Sterimol/B3: 5.11512
Sterimol/B4: 6.26052	Sterimol/L: 20.4166

Surface and Volume Properties
Accessible surface: 642.463	Positive charged surface: 327.826	Negative charged surface: 314.637	Volume: 344.5
Hydrophobic surface: 586.764	Hydrophilic surface: 55.699

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.