MMsINC Database Search


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MMsINC code: MMs02673589

Type: Neutral
Formula: C₁₃H₁₇BrN₂O

SMILES:

Brc1ccc(NC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C13H17BrN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8752 kcal/mol

Physical Properties
Molecular Weight: 297.196 g/mol	logS: -3.98972	SlogP: 3.9033	Reactive groups: 0

Topological Properties
Globularity: 0.0709632	Sterimol/B1: 2.4122	Sterimol/B2: 2.89404	Sterimol/B3: 3.98254
Sterimol/B4: 4.78266	Sterimol/L: 16.3143

Surface and Volume Properties
Accessible surface: 498.871	Positive charged surface: 295.57	Negative charged surface: 203.301	Volume: 253.125
Hydrophobic surface: 441.149	Hydrophilic surface: 57.722

Pharmacophoric Properties
Hydrogen bond donors: 2	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.