MMsINC Database Search


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MMsINC code: MMs00893010

Type: Neutral
Formula: C₁₉H₁₇BrN₂O

SMILES:

Brc1ccc(NC(=O)Cc2ccc(-n3cccc3)cc2)cc1C

InChI:

InChI=1/C19H17BrN2O/c1-14-12-16(6-9-18(14)20)21-19(23)13-15-4-7-17(8-5-15)22-10-2-3-11-22/h2-12H,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8713 kcal/mol

Physical Properties
Molecular Weight: 369.262 g/mol	logS: -4.82829	SlogP: 4.72939	Reactive groups: 0

Topological Properties
Globularity: 0.06261	Sterimol/B1: 2.91561	Sterimol/B2: 4.25689	Sterimol/B3: 4.86078
Sterimol/B4: 5.17311	Sterimol/L: 18.4306

Surface and Volume Properties
Accessible surface: 598.025	Positive charged surface: 289.307	Negative charged surface: 308.718	Volume: 323.625
Hydrophobic surface: 521.764	Hydrophilic surface: 76.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.