MMsINC Database Search


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MMsINC code: MMs03628723

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂

SMILES:

Brc1cc2c(n(cc2)CC(=O)Nc2ccccc2OC)cc1

InChI:

InChI=1/C17H15BrN2O2/c1-22-16-5-3-2-4-14(16)19-17(21)11-20-9-8-12-10-13(18)6-7-15(12)20/h2-10H,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1982 kcal/mol

Physical Properties
Molecular Weight: 359.223 g/mol	logS: -4.70599	SlogP: 4.3175	Reactive groups: 0

Topological Properties
Globularity: 0.11713	Sterimol/B1: 2.46086	Sterimol/B2: 3.47102	Sterimol/B3: 5.43038
Sterimol/B4: 6.40221	Sterimol/L: 15.9055

Surface and Volume Properties
Accessible surface: 571.919	Positive charged surface: 309.378	Negative charged surface: 257.381	Volume: 303.875
Hydrophobic surface: 520.361	Hydrophilic surface: 51.558

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.