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MMsINC code: MMs00796345

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCC(=O)Nc1ccccc1CC

InChI:

InChI=1/C17H17BrN2O2/c1-2-12-5-3-4-6-15(12)20-16(21)11-19-17(22)13-7-9-14(18)10-8-13/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8623 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -5.29352	SlogP: 3.37997	Reactive groups: 0

Topological Properties
Globularity: 0.0187171	Sterimol/B1: 2.44803	Sterimol/B2: 2.51162	Sterimol/B3: 3.44554
Sterimol/B4: 7.39472	Sterimol/L: 18.0773

Surface and Volume Properties
Accessible surface: 583.483	Positive charged surface: 294.001	Negative charged surface: 289.482	Volume: 311.25
Hydrophobic surface: 485.904	Hydrophilic surface: 97.579

Pharmacophoric Properties
Hydrogen bond donors: 2	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.