MMsINC Database Search


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MMsINC code: MMs01766652

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

Brc1cc2c(N(CC(=O)NCc3ccccc3)C(=CC2=O)C)cc1

InChI:

InChI=1/C19H17BrN2O2/c1-13-9-18(23)16-10-15(20)7-8-17(16)22(13)12-19(24)21-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0805 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -5.37563	SlogP: 3.9384	Reactive groups: 1

Topological Properties
Globularity: 0.0387503	Sterimol/B1: 2.4054	Sterimol/B2: 2.68532	Sterimol/B3: 3.65088
Sterimol/B4: 9.45366	Sterimol/L: 16.6904

Surface and Volume Properties
Accessible surface: 603.542	Positive charged surface: 287.891	Negative charged surface: 315.651	Volume: 330.125
Hydrophobic surface: 517.701	Hydrophilic surface: 85.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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.