MMsINC Database Search


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MMsINC code: MMs03006566

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1N1CCOCC1

InChI:

InChI=1/C17H17BrN2O2/c18-14-5-3-4-13(12-14)17(21)19-15-6-1-2-7-16(15)20-8-10-22-11-9-20/h1-7,12H,8-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.948 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -4.66415	SlogP: 3.538	Reactive groups: 0

Topological Properties
Globularity: 0.0941898	Sterimol/B1: 2.56242	Sterimol/B2: 3.20476	Sterimol/B3: 4.18224
Sterimol/B4: 9.07832	Sterimol/L: 13.1452

Surface and Volume Properties
Accessible surface: 556.481	Positive charged surface: 312.04	Negative charged surface: 244.44	Volume: 304.625
Hydrophobic surface: 502.384	Hydrophilic surface: 54.097

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.